REMARK SPARTA+ Protein Chemical Shift Prediction Table REMARK REMARK All chemical shifts are reported in ppm: REMARK REMARK SS_SHIFT is the predicted secondary chemical shift. REMARK SHIFT is the predicted chemical shift. REMARK RC_SHIFT is the random coil chemical shift. REMARK HM_SHIFT is the ring current shift; a correction REMARK of 0.6 times this value is applied. REMARK EF_SHIFT is the adjustment for electric field effect, REMARK applied to proton shifts only. REMARK SIGMA is the estimated prediction error. REMARK REMARK Reference: REMARK Y. Shen and A. Bax: SPARTA+: a modest improvement in empirical NMR REMARK chemical shift prediction by means of an artificial neural network. REMARK J. Biomol. NMR 48, 13-22 (2010). DATA SOURCE 3lvs_1_A DATA FIRST_RESID 0 DATA SEQUENCE SLFSERLKEI QDAVETAMAA AIGRLPAGDL RDAMAYAAQG GKRLRAFLAI DATA SEQUENCE ESAAIHGISM AQAMPAALAV EALHAYSLVH DDMPCMDNDD LRRGLPTVHK DATA SEQUENCE KWDDATAVLA GDALQTLAFE LCTDPVLGSA ENRVALVAAL AQASGAEGMV DATA SEQUENCE YGQALDIAAE TAAVPLTLDE IIRLQAGKTG ALISFAAQAG AILAGADRGP DATA SEQUENCE LTAYATALGL AFQIADDILD VEXXXXXXXX XXXXXXXXXX ATFVSLLGLA DATA SEQUENCE GAKSRAADLV AEAEAALAPY GEAASTLRAC ARYVIERD VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 0 S HA 0.000 nan 4.470 nan 0.000 0.327 0 S C 0.000 174.636 174.600 0.059 0.000 1.055 0 S CA 0.000 58.248 58.200 0.081 0.000 1.107 0 S CB 0.000 63.243 63.200 0.071 0.000 0.593 1 L N 2.259 123.528 121.223 0.077 0.000 2.217 1 L HA 0.367 4.597 4.340 -0.184 0.000 0.211 1 L C 1.855 178.773 176.870 0.081 0.000 1.107 1 L CA 1.957 56.833 54.840 0.060 0.000 0.783 1 L CB -0.604 41.492 42.059 0.061 0.000 0.919 1 L HN 0.626 nan 8.230 nan 0.000 0.442 2 F N -0.904 119.038 119.950 -0.014 0.000 2.186 2 F HA -0.148 4.241 4.527 -0.230 0.000 0.299 2 F C 2.417 178.155 175.800 -0.103 0.000 1.090 2 F CA 1.579 59.563 58.000 -0.028 0.000 1.307 2 F CB -0.479 38.491 39.000 -0.051 0.000 1.019 2 F HN 0.011 nan 8.300 nan 0.000 0.489 3 S N 0.221 115.798 115.700 -0.206 0.000 2.383 3 S HA -0.211 4.149 4.470 -0.184 0.000 0.229 3 S C 1.818 176.244 174.600 -0.290 0.000 1.030 3 S CA 1.725 59.736 58.200 -0.315 0.000 1.002 3 S CB -0.356 62.790 63.200 -0.091 0.000 0.829 3 S HN 0.572 nan 8.310 nan 0.000 0.467 4 E N 0.162 120.258 120.200 -0.173 0.000 2.158 4 E HA 0.020 4.260 4.350 -0.184 0.000 0.191 4 E C 2.367 178.892 176.600 -0.126 0.000 0.982 4 E CA 0.346 56.674 56.400 -0.119 0.000 0.823 4 E CB 0.019 29.684 29.700 -0.059 0.000 0.766 4 E HN 0.203 nan 8.360 nan 0.000 0.468 5 R N 0.574 120.989 120.500 -0.142 0.000 2.092 5 R HA -0.082 4.147 4.340 -0.184 0.000 0.231 5 R C 2.378 178.644 176.300 -0.056 0.000 1.119 5 R CA 0.610 56.674 56.100 -0.060 0.000 0.970 5 R CB -0.401 29.924 30.300 0.043 0.000 0.864 5 R HN 0.179 nan 8.270 nan 0.000 0.440 6 L N 1.968 122.989 121.223 -0.336 0.000 2.056 6 L HA -0.166 4.064 4.340 -0.184 0.000 0.207 6 L C 2.019 178.766 176.870 -0.206 0.000 1.078 6 L CA 1.956 56.553 54.840 -0.405 0.000 0.749 6 L CB -0.401 41.074 42.059 -0.973 0.000 0.901 6 L HN 0.033 nan 8.230 nan 0.000 0.433 7 K N -0.808 119.475 120.400 -0.195 0.000 2.103 7 K HA -0.096 4.113 4.320 -0.184 0.000 0.204 7 K C 1.820 178.383 176.600 -0.062 0.000 1.052 7 K CA 1.666 57.886 56.287 -0.112 0.000 0.945 7 K CB -0.740 31.700 32.500 -0.100 0.000 0.722 7 K HN 0.366 nan 8.250 nan 0.000 0.443 8 E N 0.653 120.819 120.200 -0.056 0.000 2.077 8 E HA -0.101 4.138 4.350 -0.184 0.000 0.193 8 E C 1.961 178.551 176.600 -0.017 0.000 0.989 8 E CA 1.434 57.815 56.400 -0.033 0.000 0.800 8 E CB -0.179 29.501 29.700 -0.032 0.000 0.746 8 E HN 0.329 nan 8.360 nan 0.000 0.452 9 I N 0.785 121.355 120.570 -0.001 0.000 2.252 9 I HA -0.283 3.776 4.170 -0.184 0.000 0.245 9 I C 2.416 178.546 176.117 0.021 0.000 1.102 9 I CA 1.086 62.401 61.300 0.024 0.000 1.385 9 I CB -0.133 37.922 38.000 0.091 0.000 1.064 9 I HN 0.119 nan 8.210 nan 0.000 0.414 10 Q N 0.461 120.265 119.800 0.008 0.000 2.096 10 Q HA -0.244 3.985 4.340 -0.184 0.000 0.204 10 Q C 1.791 177.792 176.000 0.001 0.000 0.982 10 Q CA 1.776 57.581 55.803 0.003 0.000 0.850 10 Q CB -0.060 28.667 28.738 -0.018 0.000 0.901 10 Q HN 0.451 nan 8.270 nan 0.000 0.422 11 D N 0.073 120.469 120.400 -0.007 0.000 2.084 11 D HA -0.144 4.385 4.640 -0.184 0.000 0.194 11 D C 1.724 178.024 176.300 -0.000 0.000 0.990 11 D CA 1.546 55.543 54.000 -0.005 0.000 0.826 11 D CB -0.286 40.508 40.800 -0.010 0.000 0.971 11 D HN 0.278 nan 8.370 nan 0.000 0.453 12 A N 0.380 123.199 122.820 -0.001 0.000 1.969 12 A HA -0.086 4.124 4.320 -0.184 0.000 0.218 12 A C 2.475 180.062 177.584 0.005 0.000 1.169 12 A CA 0.941 52.977 52.037 -0.001 0.000 0.635 12 A CB -0.535 18.461 19.000 -0.006 0.000 0.810 12 A HN 0.146 nan 8.150 nan 0.000 0.445 13 V N -0.169 119.751 119.914 0.010 0.000 2.358 13 V HA -0.204 3.805 4.120 -0.184 0.000 0.246 13 V C 2.549 178.653 176.094 0.016 0.000 1.047 13 V CA 2.255 64.565 62.300 0.016 0.000 1.035 13 V CB -0.619 31.220 31.823 0.027 0.000 0.658 13 V HN 0.644 nan 8.190 nan 0.000 0.452 14 E N 0.645 120.854 120.200 0.014 0.000 2.058 14 E HA -0.200 4.039 4.350 -0.184 0.000 0.194 14 E C 2.235 178.844 176.600 0.014 0.000 0.997 14 E CA 2.315 58.723 56.400 0.013 0.000 0.801 14 E CB -0.547 29.160 29.700 0.011 0.000 0.746 14 E HN 0.631 nan 8.360 nan 0.000 0.450 15 T N 0.169 114.730 114.554 0.011 0.000 2.643 15 T HA -0.129 4.110 4.350 -0.184 0.000 0.264 15 T C 1.889 176.596 174.700 0.011 0.000 1.045 15 T CA 1.748 63.854 62.100 0.010 0.000 1.155 15 T CB -0.730 68.142 68.868 0.007 0.000 0.863 15 T HN 0.336 nan 8.240 nan 0.000 0.420 16 A N 1.106 123.931 122.820 0.009 0.000 1.978 16 A HA -0.126 4.083 4.320 -0.184 0.000 0.220 16 A C 2.260 179.850 177.584 0.011 0.000 1.170 16 A CA 2.051 54.093 52.037 0.009 0.000 0.636 16 A CB -0.685 18.319 19.000 0.007 0.000 0.810 16 A HN 0.441 nan 8.150 nan 0.000 0.448 17 M N -0.228 119.380 119.600 0.013 0.000 2.156 17 M HA 0.134 4.504 4.480 -0.184 0.000 0.264 17 M C 2.127 178.437 176.300 0.016 0.000 1.067 17 M CA 1.588 56.897 55.300 0.015 0.000 1.131 17 M CB -0.498 32.112 32.600 0.017 0.000 1.368 17 M HN 0.335 nan 8.290 nan 0.000 0.416 18 A N -0.102 122.729 122.820 0.018 0.000 1.902 18 A HA 0.048 4.257 4.320 -0.184 0.000 0.217 18 A C 2.350 179.946 177.584 0.019 0.000 1.181 18 A CA 1.916 53.967 52.037 0.022 0.000 0.623 18 A CB -1.395 17.620 19.000 0.025 0.000 0.818 18 A HN 0.621 nan 8.150 nan 0.000 0.443 19 A N -0.222 122.607 122.820 0.015 0.000 1.933 19 A HA 0.186 4.396 4.320 -0.184 0.000 0.218 19 A C 2.476 180.067 177.584 0.011 0.000 1.175 19 A CA 2.005 54.049 52.037 0.013 0.000 0.628 19 A CB -0.901 18.105 19.000 0.010 0.000 0.814 19 A HN 0.998 nan 8.150 nan 0.000 0.444 20 A N -0.150 122.676 122.820 0.010 0.000 1.898 20 A HA -0.003 4.206 4.320 -0.184 0.000 0.216 20 A C 2.085 179.673 177.584 0.007 0.000 1.181 20 A CA 1.444 53.486 52.037 0.008 0.000 0.620 20 A CB -0.521 18.484 19.000 0.007 0.000 0.819 20 A HN 0.478 nan 8.150 nan 0.000 0.442 21 I N -0.326 120.250 120.570 0.009 0.000 2.439 21 I HA -0.113 3.946 4.170 -0.184 0.000 0.251 21 I C 2.599 178.722 176.117 0.011 0.000 1.139 21 I CA 0.811 62.116 61.300 0.008 0.000 1.438 21 I CB -0.507 37.500 38.000 0.012 0.000 1.085 21 I HN 0.387 nan 8.210 nan 0.000 0.427 22 G N 0.774 109.583 108.800 0.014 0.000 2.450 22 G HA2 -0.260 3.590 3.960 -0.184 0.000 0.220 22 G HA3 -0.260 3.590 3.960 -0.184 0.000 0.220 22 G C 1.749 176.656 174.900 0.012 0.000 1.130 22 G CA 0.437 45.546 45.100 0.016 0.000 0.760 22 G HN 0.273 nan 8.290 nan 0.000 0.557 23 R N -0.725 119.781 120.500 0.009 0.000 2.316 23 R HA 0.231 4.460 4.340 -0.184 0.000 0.202 23 R C 0.681 176.984 176.300 0.005 0.000 1.029 23 R CA -0.131 55.973 56.100 0.007 0.000 1.018 23 R CB -0.175 30.129 30.300 0.006 0.000 0.888 23 R HN 0.306 nan 8.270 nan 0.000 0.471 24 L N 0.623 121.848 121.223 0.004 0.000 2.454 24 L HA 0.333 4.562 4.340 -0.184 0.000 0.256 24 L C -1.908 174.963 176.870 0.002 0.000 1.136 24 L CA -2.406 52.434 54.840 0.000 0.000 0.804 24 L CB 0.185 42.242 42.059 -0.004 0.000 1.181 24 L HN -0.166 nan 8.230 nan 0.000 0.469 25 P HA 0.062 nan 4.420 nan 0.000 0.266 25 P C -0.717 176.584 177.300 0.002 0.000 1.195 25 P CA -0.189 62.911 63.100 0.001 0.000 0.768 25 P CB 0.515 32.215 31.700 -0.001 0.000 0.838 26 A N 2.356 125.181 122.820 0.007 0.000 2.406 26 A HA 0.601 4.810 4.320 -0.184 0.000 0.243 26 A C 0.801 178.391 177.584 0.010 0.000 1.082 26 A CA 0.925 52.969 52.037 0.012 0.000 0.786 26 A CB -0.552 18.459 19.000 0.018 0.000 1.029 26 A HN 0.788 nan 8.150 nan 0.000 0.495 27 G N -0.052 108.758 108.800 0.016 0.000 2.362 27 G HA2 0.257 4.107 3.960 -0.184 0.000 0.288 27 G HA3 0.257 4.107 3.960 -0.184 0.000 0.288 27 G C -0.286 174.624 174.900 0.016 0.000 1.305 27 G CA 0.231 45.341 45.100 0.017 0.000 0.910 27 G HN 0.440 nan 8.290 nan 0.000 0.518 28 D N -0.716 119.692 120.400 0.015 0.000 2.144 28 D HA -0.025 4.505 4.640 -0.184 0.000 0.200 28 D C 2.581 178.757 176.300 -0.207 0.000 0.978 28 D CA 1.183 55.179 54.000 -0.007 0.000 0.833 28 D CB 0.011 40.841 40.800 0.050 0.000 0.961 28 D HN 0.282 nan 8.370 nan 0.000 0.470 29 L N 0.862 121.992 121.223 -0.154 0.000 1.989 29 L HA -0.142 4.087 4.340 -0.184 0.000 0.211 29 L C 2.195 178.968 176.870 -0.161 0.000 1.071 29 L CA 1.758 56.493 54.840 -0.175 0.000 0.749 29 L CB -0.299 41.704 42.059 -0.094 0.000 0.890 29 L HN -0.122 nan 8.230 nan 0.000 0.431 30 R N -0.479 119.967 120.500 -0.089 0.000 2.120 30 R HA -0.162 4.067 4.340 -0.184 0.000 0.234 30 R C 1.807 178.079 176.300 -0.046 0.000 1.123 30 R CA 1.732 57.801 56.100 -0.053 0.000 0.975 30 R CB -0.496 29.793 30.300 -0.017 0.000 0.866 30 R HN 0.513 nan 8.270 nan 0.000 0.446 31 D N 0.079 120.447 120.400 -0.053 0.000 2.097 31 D HA -0.097 4.432 4.640 -0.184 0.000 0.197 31 D C 1.695 177.931 176.300 -0.106 0.000 0.984 31 D CA 1.562 55.575 54.000 0.021 0.000 0.826 31 D CB -0.246 40.658 40.800 0.174 0.000 0.973 31 D HN 0.279 nan 8.370 nan 0.000 0.460 32 A N 0.362 122.835 122.820 -0.579 0.000 1.969 32 A HA -0.118 4.092 4.320 -0.184 0.000 0.218 32 A C 2.241 179.686 177.584 -0.232 0.000 1.169 32 A CA 1.102 52.616 52.037 -0.871 0.000 0.635 32 A CB -0.467 17.746 19.000 -1.312 0.000 0.810 32 A HN 0.142 nan 8.150 nan 0.000 0.445 33 M N -0.579 118.929 119.600 -0.153 0.000 2.099 33 M HA -0.114 4.256 4.480 -0.184 0.000 0.262 33 M C 2.535 178.845 176.300 0.017 0.000 1.067 33 M CA 1.547 56.818 55.300 -0.048 0.000 1.124 33 M CB -0.364 32.208 32.600 -0.048 0.000 1.353 33 M HN 0.440 nan 8.290 nan 0.000 0.410 34 A N -0.816 122.028 122.820 0.040 0.000 1.969 34 A HA -0.202 4.007 4.320 -0.184 0.000 0.218 34 A C 1.995 179.661 177.584 0.135 0.000 1.169 34 A CA 1.299 53.382 52.037 0.076 0.000 0.635 34 A CB -0.976 18.072 19.000 0.081 0.000 0.810 34 A HN 0.600 nan 8.150 nan 0.000 0.445 35 Y N 0.519 120.855 120.300 0.059 0.000 2.163 35 Y HA -0.014 4.427 4.550 -0.182 0.000 0.288 35 Y C 2.590 178.541 175.900 0.085 0.000 1.136 35 Y CA 1.240 59.411 58.100 0.119 0.000 1.147 35 Y CB -0.490 38.131 38.460 0.269 0.000 0.987 35 Y HN 0.282 nan 8.280 nan 0.000 0.509 36 A N 0.200 123.089 122.820 0.116 0.000 1.972 36 A HA -0.013 4.196 4.320 -0.184 0.000 0.219 36 A C 2.136 179.693 177.584 -0.046 0.000 1.169 36 A CA 1.604 53.646 52.037 0.007 0.000 0.635 36 A CB -1.208 17.828 19.000 0.060 0.000 0.810 36 A HN 0.576 nan 8.150 nan 0.000 0.446 37 A N -0.789 122.022 122.820 -0.016 0.000 2.308 37 A HA 0.233 4.442 4.320 -0.184 0.000 0.217 37 A C 1.033 178.608 177.584 -0.014 0.000 1.216 37 A CA 0.262 52.292 52.037 -0.012 0.000 0.864 37 A CB -0.199 18.804 19.000 0.006 0.000 0.902 37 A HN 0.646 nan 8.150 nan 0.000 0.499 38 Q N 0.304 120.080 119.800 -0.040 0.000 2.235 38 Q HA 0.485 4.714 4.340 -0.184 0.000 0.250 38 Q C 0.423 176.390 176.000 -0.054 0.000 0.909 38 Q CA 0.316 56.098 55.803 -0.036 0.000 0.910 38 Q CB 0.995 29.716 28.738 -0.028 0.000 1.223 38 Q HN 1.070 nan 8.270 nan 0.000 0.432 39 G N 1.546 110.332 108.800 -0.023 0.000 2.645 39 G HA2 0.153 4.003 3.960 -0.184 0.000 0.239 39 G HA3 0.153 4.003 3.960 -0.184 0.000 0.239 39 G C 0.287 175.191 174.900 0.006 0.000 1.331 39 G CA 0.004 45.096 45.100 -0.014 0.000 0.890 39 G HN 1.970 nan 8.290 nan 0.000 0.572 40 G N -2.103 106.709 108.800 0.019 0.000 2.746 40 G HA2 0.174 4.024 3.960 -0.184 0.000 0.685 40 G HA3 0.174 4.024 3.960 -0.184 0.000 0.685 40 G C 0.307 175.245 174.900 0.063 0.000 1.350 40 G CA 0.610 45.745 45.100 0.058 0.000 0.837 40 G HN 1.393 nan 8.290 nan 0.000 0.564 41 K N 0.349 120.801 120.400 0.087 0.000 2.432 41 K HA 0.094 4.303 4.320 -0.184 0.000 0.196 41 K C 1.421 178.053 176.600 0.052 0.000 1.038 41 K CA 0.543 56.877 56.287 0.078 0.000 0.986 41 K CB -0.066 32.511 32.500 0.128 0.000 0.782 41 K HN 0.510 nan 8.250 nan 0.000 0.485 42 R N -0.285 120.253 120.500 0.063 0.000 3.422 42 R HA -0.193 4.037 4.340 -0.184 0.000 0.267 42 R C 0.802 177.147 176.300 0.075 0.000 1.074 42 R CA 0.457 56.596 56.100 0.066 0.000 0.718 42 R CB -2.652 27.685 30.300 0.062 0.000 1.157 42 R HN 0.279 nan 8.270 nan 0.000 0.440 43 L N 0.610 121.852 121.223 0.032 0.000 1.994 43 L HA -0.094 4.136 4.340 -0.184 0.000 0.208 43 L C 2.378 179.282 176.870 0.057 0.000 1.071 43 L CA 1.997 56.846 54.840 0.015 0.000 0.745 43 L CB -0.212 41.770 42.059 -0.127 0.000 0.892 43 L HN 0.272 nan 8.230 nan 0.000 0.431 44 R N -0.270 120.213 120.500 -0.030 0.000 2.081 44 R HA -0.080 4.150 4.340 -0.184 0.000 0.235 44 R C 2.314 178.653 176.300 0.065 0.000 1.131 44 R CA 1.306 57.403 56.100 -0.006 0.000 0.960 44 R CB -0.755 29.506 30.300 -0.066 0.000 0.856 44 R HN 0.572 nan 8.270 nan 0.000 0.436 45 A N 0.655 123.521 122.820 0.077 0.000 1.933 45 A HA -0.197 4.012 4.320 -0.184 0.000 0.218 45 A C 1.975 179.609 177.584 0.083 0.000 1.175 45 A CA 1.139 53.221 52.037 0.075 0.000 0.628 45 A CB -0.632 18.410 19.000 0.070 0.000 0.814 45 A HN 0.386 nan 8.150 nan 0.000 0.444 46 F N 0.604 120.546 119.950 -0.013 0.000 2.134 46 F HA -0.137 4.332 4.527 -0.096 0.000 0.299 46 F C 1.897 177.699 175.800 0.004 0.000 1.097 46 F CA 1.730 59.723 58.000 -0.012 0.000 1.264 46 F CB -0.184 38.815 39.000 -0.002 0.000 1.001 46 F HN 0.143 nan 8.300 nan 0.000 0.479 47 L N -0.192 121.140 121.223 0.182 0.000 2.083 47 L HA -0.202 4.028 4.340 -0.184 0.000 0.209 47 L C 2.789 179.624 176.870 -0.058 0.000 1.083 47 L CA 1.079 55.969 54.840 0.084 0.000 0.752 47 L CB -1.261 40.884 42.059 0.143 0.000 0.899 47 L HN 0.260 nan 8.230 nan 0.000 0.433 48 A N 0.541 123.327 122.820 -0.056 0.000 1.855 48 A HA -0.165 4.044 4.320 -0.184 0.000 0.215 48 A C 2.199 179.704 177.584 -0.133 0.000 1.191 48 A CA 1.521 53.500 52.037 -0.098 0.000 0.613 48 A CB -0.644 18.323 19.000 -0.054 0.000 0.829 48 A HN 0.321 nan 8.150 nan 0.000 0.442 49 I N -0.432 120.046 120.570 -0.154 0.000 2.226 49 I HA -0.199 3.861 4.170 -0.184 0.000 0.245 49 I C 2.400 178.361 176.117 -0.260 0.000 1.100 49 I CA 1.250 62.437 61.300 -0.188 0.000 1.374 49 I CB -0.259 37.631 38.000 -0.183 0.000 1.057 49 I HN 0.283 nan 8.210 nan 0.000 0.413 50 E N 0.501 120.465 120.200 -0.394 0.000 2.112 50 E HA -0.108 4.131 4.350 -0.184 0.000 0.190 50 E C 2.376 178.803 176.600 -0.290 0.000 0.979 50 E CA 1.469 57.616 56.400 -0.421 0.000 0.814 50 E CB -0.244 29.042 29.700 -0.689 0.000 0.762 50 E HN 0.511 nan 8.360 nan 0.000 0.460 51 S N 0.900 116.459 115.700 -0.235 0.000 2.423 51 S HA -0.014 4.346 4.470 -0.184 0.000 0.231 51 S C 2.164 176.724 174.600 -0.067 0.000 1.014 51 S CA 0.936 59.023 58.200 -0.188 0.000 0.965 51 S CB -0.071 63.050 63.200 -0.131 0.000 0.785 51 S HN 0.221 nan 8.310 nan 0.000 0.495 52 A N 2.097 124.865 122.820 -0.088 0.000 1.897 52 A HA 0.421 4.630 4.320 -0.184 0.000 0.215 52 A C 2.546 180.104 177.584 -0.044 0.000 1.181 52 A CA 1.422 53.436 52.037 -0.039 0.000 0.620 52 A CB -1.451 17.507 19.000 -0.071 0.000 0.821 52 A HN 0.825 nan 8.150 nan 0.000 0.443 53 A N -0.217 122.536 122.820 -0.110 0.000 1.933 53 A HA -0.106 4.103 4.320 -0.184 0.000 0.218 53 A C 2.090 179.594 177.584 -0.132 0.000 1.175 53 A CA 1.463 53.432 52.037 -0.114 0.000 0.628 53 A CB -0.599 18.315 19.000 -0.144 0.000 0.814 53 A HN 0.504 nan 8.150 nan 0.000 0.444 54 I N -1.318 119.126 120.570 -0.210 0.000 2.567 54 I HA -0.240 3.820 4.170 -0.184 0.000 0.257 54 I C 1.303 177.211 176.117 -0.347 0.000 1.184 54 I CA 1.267 62.366 61.300 -0.335 0.000 1.451 54 I CB -0.099 37.547 38.000 -0.591 0.000 1.089 54 I HN 0.459 nan 8.210 nan 0.000 0.441 55 H N -0.662 118.352 119.070 -0.093 0.000 2.528 55 H HA 0.275 4.712 4.556 -0.199 0.000 0.282 55 H C 1.147 176.455 175.328 -0.034 0.000 1.097 55 H CA 0.499 56.526 56.048 -0.036 0.000 1.121 55 H CB 0.509 30.250 29.762 -0.035 0.000 1.590 55 H HN 0.282 nan 8.280 nan 0.000 0.553 56 G N 1.185 110.002 108.800 0.028 0.000 2.176 56 G HA2 -0.289 3.561 3.960 -0.184 0.000 0.252 56 G HA3 -0.289 3.561 3.960 -0.184 0.000 0.252 56 G C -0.034 174.869 174.900 0.006 0.000 1.024 56 G CA 0.174 45.280 45.100 0.010 0.000 0.755 56 G HN 0.376 nan 8.290 nan 0.000 0.507 57 I N 1.734 122.305 120.570 0.002 0.000 2.378 57 I HA 0.398 4.457 4.170 -0.184 0.000 0.291 57 I C 1.135 177.234 176.117 -0.031 0.000 0.992 57 I CA -0.462 60.831 61.300 -0.012 0.000 1.154 57 I CB 1.742 39.734 38.000 -0.012 0.000 1.315 57 I HN 0.329 nan 8.210 nan 0.000 0.448 58 S N 5.792 121.475 115.700 -0.029 0.000 2.589 58 S HA 0.096 4.456 4.470 -0.184 0.000 0.265 58 S C 1.133 175.708 174.600 -0.042 0.000 1.342 58 S CA -0.468 57.711 58.200 -0.035 0.000 1.005 58 S CB 0.978 64.162 63.200 -0.027 0.000 0.909 58 S HN 0.834 nan 8.310 nan 0.000 0.555 59 M N 1.530 121.101 119.600 -0.048 0.000 2.117 59 M HA -0.097 4.272 4.480 -0.184 0.000 0.262 59 M C 2.194 178.473 176.300 -0.035 0.000 1.065 59 M CA 2.021 57.290 55.300 -0.051 0.000 1.114 59 M CB -0.942 31.627 32.600 -0.052 0.000 1.361 59 M HN 0.964 nan 8.290 nan 0.000 0.408 60 A N 0.076 122.880 122.820 -0.027 0.000 1.892 60 A HA -0.312 3.898 4.320 -0.184 0.000 0.218 60 A C 2.012 179.586 177.584 -0.016 0.000 1.188 60 A CA 2.273 54.299 52.037 -0.018 0.000 0.631 60 A CB -1.101 17.890 19.000 -0.015 0.000 0.822 60 A HN 0.758 nan 8.150 nan 0.000 0.447 61 Q N -1.081 118.708 119.800 -0.019 0.000 2.230 61 Q HA 0.019 4.248 4.340 -0.184 0.000 0.202 61 Q C 1.967 177.955 176.000 -0.019 0.000 0.963 61 Q CA 1.174 56.968 55.803 -0.016 0.000 0.866 61 Q CB -0.235 28.493 28.738 -0.017 0.000 0.931 61 Q HN 0.623 nan 8.270 nan 0.000 0.452 62 A N 0.075 122.878 122.820 -0.028 0.000 2.030 62 A HA -0.032 4.178 4.320 -0.184 0.000 0.215 62 A C 1.912 179.483 177.584 -0.021 0.000 1.164 62 A CA 0.334 52.350 52.037 -0.034 0.000 0.697 62 A CB -0.255 18.712 19.000 -0.056 0.000 0.827 62 A HN 0.358 nan 8.150 nan 0.000 0.457 63 M N 0.165 119.755 119.600 -0.017 0.000 2.124 63 M HA -0.164 4.205 4.480 -0.184 0.000 0.253 63 M C -0.776 175.528 176.300 0.008 0.000 1.077 63 M CA 1.970 57.266 55.300 -0.006 0.000 1.085 63 M CB -2.005 30.591 32.600 -0.006 0.000 1.320 63 M HN 0.144 nan 8.290 nan 0.000 0.404 64 P HA -0.034 nan 4.420 nan 0.000 0.218 64 P C 1.126 178.451 177.300 0.041 0.000 1.149 64 P CA 1.881 64.995 63.100 0.022 0.000 0.817 64 P CB -0.277 31.436 31.700 0.022 0.000 0.785 65 A N 0.085 122.933 122.820 0.047 0.000 1.930 65 A HA -0.017 4.193 4.320 -0.184 0.000 0.217 65 A C 2.295 179.943 177.584 0.106 0.000 1.175 65 A CA 1.790 53.883 52.037 0.094 0.000 0.627 65 A CB -1.481 17.541 19.000 0.037 0.000 0.815 65 A HN 0.188 nan 8.150 nan 0.000 0.443 66 A N -0.165 122.685 122.820 0.050 0.000 1.930 66 A HA 0.013 4.223 4.320 -0.184 0.000 0.217 66 A C 2.120 179.737 177.584 0.056 0.000 1.175 66 A CA 1.354 53.421 52.037 0.049 0.000 0.627 66 A CB -0.533 18.478 19.000 0.017 0.000 0.815 66 A HN 0.459 nan 8.150 nan 0.000 0.443 67 L N -0.889 120.357 121.223 0.040 0.000 2.093 67 L HA -0.162 4.067 4.340 -0.184 0.000 0.208 67 L C 3.078 179.960 176.870 0.020 0.000 1.085 67 L CA 0.930 55.787 54.840 0.028 0.000 0.755 67 L CB -0.610 41.460 42.059 0.018 0.000 0.904 67 L HN 0.453 nan 8.230 nan 0.000 0.435 68 A N 0.333 123.168 122.820 0.024 0.000 1.902 68 A HA -0.151 4.058 4.320 -0.184 0.000 0.217 68 A C 2.302 179.855 177.584 -0.052 0.000 1.181 68 A CA 1.952 53.970 52.037 -0.032 0.000 0.623 68 A CB -0.814 18.176 19.000 -0.015 0.000 0.818 68 A HN 0.267 nan 8.150 nan 0.000 0.443 69 V N -1.295 118.658 119.914 0.065 0.000 2.295 69 V HA -0.214 3.795 4.120 -0.184 0.000 0.246 69 V C 2.223 178.352 176.094 0.059 0.000 1.049 69 V CA 1.962 64.300 62.300 0.063 0.000 1.024 69 V CB -1.152 30.776 31.823 0.176 0.000 0.648 69 V HN 0.435 nan 8.190 nan 0.000 0.447 70 E N 1.182 121.425 120.200 0.072 0.000 2.085 70 E HA -0.182 4.058 4.350 -0.184 0.000 0.194 70 E C 2.396 179.042 176.600 0.076 0.000 0.994 70 E CA 1.805 58.262 56.400 0.095 0.000 0.801 70 E CB -0.650 29.093 29.700 0.072 0.000 0.743 70 E HN 0.660 nan 8.360 nan 0.000 0.453 71 A N 1.004 123.842 122.820 0.030 0.000 1.898 71 A HA -0.116 4.093 4.320 -0.184 0.000 0.216 71 A C 2.334 179.942 177.584 0.040 0.000 1.181 71 A CA 1.083 53.128 52.037 0.013 0.000 0.620 71 A CB -0.661 18.325 19.000 -0.023 0.000 0.819 71 A HN 0.229 nan 8.150 nan 0.000 0.442 72 L N -1.344 119.890 121.223 0.019 0.000 2.046 72 L HA -0.185 4.045 4.340 -0.184 0.000 0.208 72 L C 2.560 179.507 176.870 0.128 0.000 1.077 72 L CA 2.301 57.203 54.840 0.104 0.000 0.747 72 L CB -0.407 41.611 42.059 -0.068 0.000 0.896 72 L HN 0.634 nan 8.230 nan 0.000 0.432 73 H N -0.245 118.810 119.070 -0.026 0.000 2.290 73 H HA -0.174 4.276 4.556 -0.177 0.000 0.298 73 H C 2.058 177.349 175.328 -0.062 0.000 1.087 73 H CA 1.755 57.771 56.048 -0.053 0.000 1.291 73 H CB -0.336 29.411 29.762 -0.025 0.000 1.369 73 H HN 0.424 nan 8.280 nan 0.000 0.492 74 A N 0.297 123.039 122.820 -0.131 0.000 1.892 74 A HA -0.253 3.956 4.320 -0.184 0.000 0.218 74 A C 2.426 179.944 177.584 -0.109 0.000 1.188 74 A CA 1.947 53.890 52.037 -0.157 0.000 0.631 74 A CB -1.561 17.408 19.000 -0.051 0.000 0.822 74 A HN 0.760 nan 8.150 nan 0.000 0.447 75 Y N 2.237 122.456 120.300 -0.135 0.000 2.114 75 Y HA -0.276 4.162 4.550 -0.186 0.000 0.282 75 Y C 2.641 178.426 175.900 -0.192 0.000 1.165 75 Y CA 2.137 60.127 58.100 -0.183 0.000 1.148 75 Y CB -1.080 37.261 38.460 -0.199 0.000 0.972 75 Y HN 0.391 nan 8.280 nan 0.000 0.504 76 S N 0.813 115.999 115.700 -0.857 0.000 2.368 76 S HA -0.206 4.153 4.470 -0.184 0.000 0.225 76 S C 2.030 176.434 174.600 -0.326 0.000 1.030 76 S CA 1.604 59.345 58.200 -0.765 0.000 0.999 76 S CB -1.208 61.687 63.200 -0.508 0.000 0.844 76 S HN 0.581 nan 8.310 nan 0.000 0.459 77 L N 1.073 122.132 121.223 -0.272 0.000 2.017 77 L HA -0.062 4.167 4.340 -0.184 0.000 0.208 77 L C 2.785 179.628 176.870 -0.045 0.000 1.073 77 L CA 1.179 55.923 54.840 -0.159 0.000 0.745 77 L CB -0.961 40.965 42.059 -0.222 0.000 0.894 77 L HN 0.240 nan 8.230 nan 0.000 0.432 78 V N -0.574 119.332 119.914 -0.014 0.000 2.332 78 V HA -0.348 3.661 4.120 -0.184 0.000 0.248 78 V C 2.344 178.549 176.094 0.186 0.000 1.055 78 V CA 1.950 64.316 62.300 0.110 0.000 1.038 78 V CB -0.823 31.082 31.823 0.136 0.000 0.651 78 V HN 0.498 nan 8.190 nan 0.000 0.450 79 H N -0.915 118.138 119.070 -0.028 0.000 2.403 79 H HA -0.112 4.334 4.556 -0.183 0.000 0.298 79 H C 2.160 177.451 175.328 -0.061 0.000 1.059 79 H CA 1.129 57.163 56.048 -0.025 0.000 1.363 79 H CB 0.188 29.953 29.762 0.005 0.000 1.410 79 H HN 0.423 nan 8.280 nan 0.000 0.528 80 D N 0.435 120.861 120.400 0.043 0.000 2.178 80 D HA -0.117 4.413 4.640 -0.184 0.000 0.201 80 D C 1.463 177.746 176.300 -0.028 0.000 0.980 80 D CA 0.924 54.920 54.000 -0.006 0.000 0.842 80 D CB -0.238 40.550 40.800 -0.019 0.000 0.948 80 D HN 0.320 nan 8.370 nan 0.000 0.472 81 D N -0.305 120.083 120.400 -0.020 0.000 2.348 81 D HA -0.024 4.505 4.640 -0.184 0.000 0.216 81 D C 0.736 176.864 176.300 -0.287 0.000 0.970 81 D CA 0.209 54.187 54.000 -0.036 0.000 0.889 81 D CB -0.046 40.815 40.800 0.103 0.000 0.912 81 D HN 0.298 nan 8.370 nan 0.000 0.524 82 M N 0.731 120.135 119.600 -0.326 0.000 2.252 82 M HA 0.021 4.390 4.480 -0.184 0.000 0.333 82 M C -1.285 174.805 176.300 -0.350 0.000 1.111 82 M CA -1.171 53.822 55.300 -0.512 0.000 1.140 82 M CB 0.282 32.723 32.600 -0.266 0.000 1.538 82 M HN -0.294 nan 8.290 nan 0.000 0.448 83 P HA -0.195 nan 4.420 nan 0.000 0.218 83 P C 1.228 178.487 177.300 -0.068 0.000 1.154 83 P CA 1.641 64.682 63.100 -0.099 0.000 0.872 83 P CB -0.279 31.408 31.700 -0.022 0.000 0.790 84 C N -4.370 114.885 119.300 -0.075 0.000 2.522 84 C HA 0.185 4.534 4.460 -0.184 0.000 0.271 84 C C 1.787 176.750 174.990 -0.046 0.000 1.425 84 C CA -0.039 58.949 59.018 -0.050 0.000 1.751 84 C CB -1.585 26.126 27.740 -0.047 0.000 1.775 84 C HN 0.056 nan 8.230 nan 0.000 0.557 85 M N 1.191 120.754 119.600 -0.061 0.000 2.315 85 M HA 0.250 4.619 4.480 -0.184 0.000 0.212 85 M C 1.097 177.376 176.300 -0.035 0.000 1.408 85 M CA 0.109 55.383 55.300 -0.044 0.000 1.875 85 M CB -0.884 31.689 32.600 -0.045 0.000 1.110 85 M HN -0.035 nan 8.290 nan 0.000 0.905 86 D N 0.835 121.215 120.400 -0.033 0.000 2.317 86 D HA -0.006 4.524 4.640 -0.184 0.000 0.211 86 D C 0.087 176.382 176.300 -0.007 0.000 0.966 86 D CA 0.542 54.533 54.000 -0.015 0.000 0.876 86 D CB -0.342 40.456 40.800 -0.004 0.000 0.927 86 D HN 0.585 nan 8.370 nan 0.000 0.519 87 N N 1.029 119.712 118.700 -0.029 0.000 2.696 87 N HA -0.161 4.469 4.740 -0.184 0.000 0.256 87 N C -1.490 174.067 175.510 0.078 0.000 1.031 87 N CA -0.119 52.933 53.050 0.004 0.000 0.730 87 N CB -0.471 38.026 38.487 0.017 0.000 0.894 87 N HN 0.037 nan 8.380 nan 0.000 0.544 88 D N 0.357 120.825 120.400 0.113 0.000 2.210 88 D HA 0.219 4.748 4.640 -0.184 0.000 0.249 88 D C 0.639 177.085 176.300 0.244 0.000 1.062 88 D CA -0.248 53.839 54.000 0.143 0.000 0.891 88 D CB 1.174 42.038 40.800 0.108 0.000 1.186 88 D HN 0.182 nan 8.370 nan 0.000 0.432 89 D N 0.144 120.624 120.400 0.134 0.000 2.422 89 D HA 0.188 4.718 4.640 -0.184 0.000 0.218 89 D C -0.004 176.328 176.300 0.053 0.000 1.047 89 D CA 0.323 54.365 54.000 0.070 0.000 0.885 89 D CB 0.518 41.336 40.800 0.030 0.000 1.035 89 D HN 0.236 nan 8.370 nan 0.000 0.502 90 L N -0.142 121.120 121.223 0.065 0.000 2.371 90 L HA 0.617 4.846 4.340 -0.184 0.000 0.262 90 L C -0.401 176.507 176.870 0.063 0.000 1.006 90 L CA -1.019 53.856 54.840 0.060 0.000 0.818 90 L CB 2.897 44.980 42.059 0.040 0.000 1.354 90 L HN -0.284 nan 8.230 nan 0.000 0.415 91 R N 1.049 121.583 120.500 0.057 0.000 2.561 91 R HA 0.417 4.646 4.340 -0.184 0.000 0.266 91 R C -0.719 175.594 176.300 0.022 0.000 1.091 91 R CA -0.628 55.496 56.100 0.039 0.000 0.927 91 R CB 1.441 31.764 30.300 0.038 0.000 1.240 91 R HN 0.676 nan 8.270 nan 0.000 0.449 92 R N 2.301 122.812 120.500 0.018 0.000 3.741 92 R HA -0.283 3.947 4.340 -0.184 0.000 0.292 92 R C 0.797 177.105 176.300 0.014 0.000 1.176 92 R CA 1.110 57.217 56.100 0.011 0.000 0.794 92 R CB -1.792 28.504 30.300 -0.007 0.000 1.213 92 R HN 1.197 nan 8.270 nan 0.000 0.494 93 G N -0.565 108.248 108.800 0.022 0.000 3.079 93 G HA2 -0.338 3.511 3.960 -0.184 0.000 0.214 93 G HA3 -0.338 3.511 3.960 -0.184 0.000 0.214 93 G C 0.326 175.249 174.900 0.038 0.000 1.335 93 G CA 0.101 45.217 45.100 0.026 0.000 0.822 93 G HN 0.171 nan 8.290 nan 0.000 0.545 94 L N 2.702 123.955 121.223 0.050 0.000 2.472 94 L HA 0.419 4.649 4.340 -0.184 0.000 0.260 94 L C -1.796 175.146 176.870 0.120 0.000 1.209 94 L CA -1.757 53.140 54.840 0.095 0.000 0.817 94 L CB 0.203 42.342 42.059 0.134 0.000 1.106 94 L HN 0.121 nan 8.230 nan 0.000 0.479 95 P HA 0.087 nan 4.420 nan 0.000 0.274 95 P C -0.560 176.872 177.300 0.219 0.000 1.231 95 P CA -0.468 62.697 63.100 0.109 0.000 0.790 95 P CB 0.521 32.231 31.700 0.017 0.000 0.951 96 T N -1.682 112.966 114.554 0.157 0.000 2.813 96 T HA 0.085 4.324 4.350 -0.184 0.000 0.297 96 T C 1.390 176.274 174.700 0.307 0.000 1.036 96 T CA -0.554 61.696 62.100 0.250 0.000 1.044 96 T CB -0.000 69.029 68.868 0.269 0.000 0.993 96 T HN 0.036 nan 8.240 nan 0.000 0.535 97 V N 2.339 122.510 119.914 0.428 0.000 2.332 97 V HA -0.229 3.780 4.120 -0.184 0.000 0.248 97 V C 2.539 178.878 176.094 0.408 0.000 1.055 97 V CA 2.608 65.200 62.300 0.487 0.000 1.038 97 V CB -1.489 30.557 31.823 0.371 0.000 0.651 97 V HN 1.179 nan 8.190 nan 0.000 0.450 98 H N -0.850 118.348 119.070 0.214 0.000 2.387 98 H HA -0.101 4.344 4.556 -0.185 0.000 0.299 98 H C 2.151 177.560 175.328 0.135 0.000 1.090 98 H CA 1.402 57.547 56.048 0.160 0.000 1.332 98 H CB -0.159 29.664 29.762 0.102 0.000 1.386 98 H HN 0.157 nan 8.280 nan 0.000 0.516 99 K N 1.083 121.193 120.400 -0.483 0.000 2.025 99 K HA -0.055 4.155 4.320 -0.184 0.000 0.207 99 K C 2.213 178.711 176.600 -0.170 0.000 1.049 99 K CA 1.282 57.353 56.287 -0.360 0.000 0.933 99 K CB -0.288 32.010 32.500 -0.337 0.000 0.714 99 K HN 0.409 nan 8.250 nan 0.000 0.438 100 K N -1.144 119.178 120.400 -0.130 0.000 2.057 100 K HA -0.117 4.092 4.320 -0.184 0.000 0.206 100 K C 1.331 177.662 176.600 -0.448 0.000 1.050 100 K CA 1.018 57.093 56.287 -0.353 0.000 0.935 100 K CB 0.139 32.285 32.500 -0.590 0.000 0.715 100 K HN 0.088 nan 8.250 nan 0.000 0.439 101 W N 0.345 121.592 121.300 -0.088 0.000 4.198 101 W HA 0.118 4.667 4.660 -0.185 0.000 0.630 101 W C 0.103 176.608 176.519 -0.024 0.000 3.234 101 W CA 0.216 57.531 57.345 -0.051 0.000 1.131 101 W CB -0.614 28.828 29.460 -0.030 0.000 2.368 101 W HN 0.097 nan 8.180 nan 0.000 0.433 102 D N -1.622 118.965 120.400 0.310 0.000 2.759 102 D HA 0.101 4.631 4.640 -0.184 0.000 0.321 102 D C 0.003 176.417 176.300 0.190 0.000 1.267 102 D CA -0.421 53.691 54.000 0.186 0.000 0.933 102 D CB 0.394 41.270 40.800 0.128 0.000 1.431 102 D HN -0.168 nan 8.370 nan 0.000 0.504 103 D N -0.340 120.150 120.400 0.151 0.000 2.117 103 D HA -0.036 4.494 4.640 -0.184 0.000 0.197 103 D C 1.995 178.337 176.300 0.069 0.000 0.987 103 D CA 2.216 56.285 54.000 0.116 0.000 0.829 103 D CB -0.541 40.305 40.800 0.076 0.000 0.961 103 D HN 0.504 nan 8.370 nan 0.000 0.460 104 A N 0.274 123.132 122.820 0.062 0.000 1.883 104 A HA -0.195 4.014 4.320 -0.184 0.000 0.217 104 A C 2.317 179.924 177.584 0.038 0.000 1.186 104 A CA 2.324 54.385 52.037 0.040 0.000 0.624 104 A CB -0.990 18.034 19.000 0.039 0.000 0.822 104 A HN 0.266 nan 8.150 nan 0.000 0.444 105 T N 0.112 114.696 114.554 0.051 0.000 2.915 105 T HA 0.119 4.359 4.350 -0.184 0.000 0.269 105 T C 2.079 176.786 174.700 0.011 0.000 1.071 105 T CA 1.196 63.292 62.100 -0.007 0.000 1.132 105 T CB -0.313 68.530 68.868 -0.041 0.000 0.878 105 T HN 0.595 nan 8.240 nan 0.000 0.479 106 A N 1.426 124.298 122.820 0.087 0.000 1.841 106 A HA 0.006 4.216 4.320 -0.184 0.000 0.214 106 A C 2.555 180.235 177.584 0.159 0.000 1.195 106 A CA 1.223 53.340 52.037 0.132 0.000 0.611 106 A CB -1.128 17.962 19.000 0.151 0.000 0.835 106 A HN 0.297 nan 8.150 nan 0.000 0.443 107 V N 0.447 120.394 119.914 0.055 0.000 2.233 107 V HA -0.354 3.656 4.120 -0.184 0.000 0.252 107 V C 2.611 178.846 176.094 0.234 0.000 1.063 107 V CA 2.392 64.726 62.300 0.057 0.000 1.032 107 V CB -0.994 30.812 31.823 -0.028 0.000 0.645 107 V HN 0.569 nan 8.190 nan 0.000 0.446 108 L N -0.321 120.963 121.223 0.101 0.000 2.056 108 L HA -0.121 4.108 4.340 -0.184 0.000 0.207 108 L C 2.689 179.582 176.870 0.039 0.000 1.078 108 L CA 1.533 56.408 54.840 0.058 0.000 0.749 108 L CB -0.778 41.286 42.059 0.008 0.000 0.901 108 L HN 0.397 nan 8.230 nan 0.000 0.433 109 A N 0.166 122.999 122.820 0.021 0.000 1.969 109 A HA -0.050 4.159 4.320 -0.184 0.000 0.218 109 A C 2.339 179.939 177.584 0.027 0.000 1.169 109 A CA 1.444 53.470 52.037 -0.018 0.000 0.635 109 A CB -0.990 17.961 19.000 -0.082 0.000 0.810 109 A HN 0.435 nan 8.150 nan 0.000 0.445 110 G N 0.276 109.146 108.800 0.117 0.000 2.484 110 G HA2 -0.245 3.604 3.960 -0.184 0.000 0.215 110 G HA3 -0.245 3.604 3.960 -0.184 0.000 0.215 110 G C 1.094 175.919 174.900 -0.126 0.000 1.219 110 G CA 1.139 46.240 45.100 0.002 0.000 0.791 110 G HN 0.419 nan 8.290 nan 0.000 0.550 111 D N 1.121 121.499 120.400 -0.035 0.000 2.191 111 D HA -0.196 4.333 4.640 -0.184 0.000 0.190 111 D C 2.717 178.936 176.300 -0.134 0.000 1.007 111 D CA 1.764 55.704 54.000 -0.101 0.000 0.865 111 D CB -0.592 40.221 40.800 0.021 0.000 0.929 111 D HN 0.336 nan 8.370 nan 0.000 0.447 112 A N 0.059 122.836 122.820 -0.071 0.000 1.968 112 A HA -0.029 4.180 4.320 -0.184 0.000 0.217 112 A C 2.421 179.960 177.584 -0.075 0.000 1.169 112 A CA 0.551 52.551 52.037 -0.061 0.000 0.638 112 A CB -0.580 18.396 19.000 -0.040 0.000 0.812 112 A HN 0.206 nan 8.150 nan 0.000 0.446 113 L N -0.828 120.347 121.223 -0.081 0.000 2.046 113 L HA -0.245 3.985 4.340 -0.184 0.000 0.208 113 L C 2.894 179.683 176.870 -0.135 0.000 1.077 113 L CA 1.843 56.645 54.840 -0.064 0.000 0.747 113 L CB -0.377 41.686 42.059 0.007 0.000 0.896 113 L HN 0.602 nan 8.230 nan 0.000 0.432 114 Q N -0.517 119.080 119.800 -0.338 0.000 2.050 114 Q HA -0.200 4.029 4.340 -0.184 0.000 0.202 114 Q C 2.004 177.922 176.000 -0.137 0.000 0.980 114 Q CA 2.253 57.784 55.803 -0.454 0.000 0.840 114 Q CB 0.021 28.194 28.738 -0.942 0.000 0.898 114 Q HN 0.435 nan 8.270 nan 0.000 0.424 115 T N 1.700 116.206 114.554 -0.081 0.000 2.746 115 T HA -0.175 4.065 4.350 -0.184 0.000 0.267 115 T C 1.735 176.456 174.700 0.036 0.000 1.039 115 T CA 1.276 63.394 62.100 0.031 0.000 1.142 115 T CB -0.307 68.555 68.868 -0.010 0.000 0.866 115 T HN 0.277 nan 8.240 nan 0.000 0.444 116 L N 1.421 122.630 121.223 -0.022 0.000 2.083 116 L HA 0.086 4.315 4.340 -0.184 0.000 0.209 116 L C 2.614 179.459 176.870 -0.042 0.000 1.083 116 L CA 1.765 56.593 54.840 -0.020 0.000 0.752 116 L CB -0.950 41.093 42.059 -0.028 0.000 0.899 116 L HN 0.217 nan 8.230 nan 0.000 0.433 117 A N -0.510 122.240 122.820 -0.116 0.000 1.892 117 A HA -0.249 3.960 4.320 -0.184 0.000 0.218 117 A C 2.143 179.564 177.584 -0.272 0.000 1.188 117 A CA 2.279 54.175 52.037 -0.234 0.000 0.631 117 A CB -1.259 17.507 19.000 -0.389 0.000 0.822 117 A HN 0.515 nan 8.150 nan 0.000 0.447 118 F N -0.476 119.435 119.950 -0.064 0.000 2.234 118 F HA -0.075 4.344 4.527 -0.180 0.000 0.299 118 F C 2.365 178.149 175.800 -0.027 0.000 1.087 118 F CA 1.387 59.357 58.000 -0.050 0.000 1.340 118 F CB -0.150 38.812 39.000 -0.063 0.000 1.031 118 F HN 0.354 nan 8.300 nan 0.000 0.500 119 E N 0.890 121.173 120.200 0.138 0.000 2.118 119 E HA -0.215 4.024 4.350 -0.184 0.000 0.195 119 E C 2.111 178.742 176.600 0.052 0.000 0.992 119 E CA 1.102 57.548 56.400 0.076 0.000 0.804 119 E CB -0.204 29.523 29.700 0.043 0.000 0.741 119 E HN 0.407 nan 8.360 nan 0.000 0.458 120 L N 0.041 121.282 121.223 0.030 0.000 2.201 120 L HA -0.171 4.058 4.340 -0.184 0.000 0.212 120 L C 2.384 179.278 176.870 0.041 0.000 1.105 120 L CA 0.443 55.296 54.840 0.023 0.000 0.775 120 L CB -0.117 41.944 42.059 0.005 0.000 0.913 120 L HN 0.332 nan 8.230 nan 0.000 0.440 121 C N -0.620 118.716 119.300 0.060 0.000 2.491 121 C HA -0.062 4.288 4.460 -0.184 0.000 0.277 121 C C 2.572 177.612 174.990 0.082 0.000 1.455 121 C CA 1.280 60.352 59.018 0.091 0.000 1.758 121 C CB -1.365 26.457 27.740 0.137 0.000 1.745 121 C HN 0.660 nan 8.230 nan 0.000 0.558 122 T N -3.677 110.917 114.554 0.066 0.000 3.054 122 T HA 0.032 4.271 4.350 -0.184 0.000 0.255 122 T C 0.237 174.958 174.700 0.035 0.000 1.035 122 T CA 0.023 62.154 62.100 0.051 0.000 0.941 122 T CB -0.296 68.601 68.868 0.048 0.000 1.026 122 T HN 0.344 nan 8.240 nan 0.000 0.533 123 D N 4.043 124.463 120.400 0.033 0.000 2.451 123 D HA 0.054 4.583 4.640 -0.184 0.000 0.254 123 D C -1.111 175.200 176.300 0.019 0.000 1.204 123 D CA -1.544 52.469 54.000 0.023 0.000 0.896 123 D CB 1.668 42.480 40.800 0.020 0.000 1.136 123 D HN 0.139 nan 8.370 nan 0.000 0.499 124 P HA -0.137 nan 4.420 nan 0.000 0.223 124 P C 1.689 178.993 177.300 0.007 0.000 1.144 124 P CA 0.258 63.365 63.100 0.011 0.000 0.783 124 P CB 0.389 32.094 31.700 0.008 0.000 0.771 125 V N 0.433 120.350 119.914 0.006 0.000 2.380 125 V HA -0.234 3.776 4.120 -0.184 0.000 0.251 125 V C 2.607 178.702 176.094 0.001 0.000 1.063 125 V CA 1.587 63.889 62.300 0.003 0.000 1.055 125 V CB -1.183 30.641 31.823 0.003 0.000 0.657 125 V HN 0.081 nan 8.190 nan 0.000 0.455 126 L N -0.578 120.647 121.223 0.005 0.000 2.349 126 L HA 0.107 4.337 4.340 -0.184 0.000 0.220 126 L C 1.355 178.224 176.870 -0.002 0.000 1.130 126 L CA 1.001 55.842 54.840 0.002 0.000 0.791 126 L CB -0.873 41.194 42.059 0.013 0.000 0.918 126 L HN 0.601 nan 8.230 nan 0.000 0.444 127 G N -0.780 108.020 108.800 0.000 0.000 2.418 127 G HA2 -0.223 3.626 3.960 -0.184 0.000 0.206 127 G HA3 -0.223 3.626 3.960 -0.184 0.000 0.206 127 G C -0.206 174.695 174.900 0.001 0.000 1.202 127 G CA -0.219 44.880 45.100 -0.002 0.000 1.061 127 G HN 0.327 nan 8.290 nan 0.000 0.563 128 S N 0.605 116.304 115.700 -0.001 0.000 2.573 128 S HA 0.542 4.901 4.470 -0.184 0.000 0.277 128 S C 1.804 176.407 174.600 0.006 0.000 1.346 128 S CA 0.885 59.086 58.200 0.001 0.000 1.034 128 S CB 1.369 64.568 63.200 -0.002 0.000 0.879 128 S HN 2.334 nan 8.310 nan 0.000 0.528 129 A N 2.149 124.974 122.820 0.007 0.000 2.067 129 A HA 0.026 4.236 4.320 -0.184 0.000 0.219 129 A C 1.923 179.515 177.584 0.013 0.000 1.158 129 A CA 1.443 53.487 52.037 0.012 0.000 0.661 129 A CB -0.880 18.125 19.000 0.010 0.000 0.801 129 A HN 0.934 nan 8.150 nan 0.000 0.452 130 E N 0.673 120.878 120.200 0.008 0.000 2.047 130 E HA -0.144 4.095 4.350 -0.184 0.000 0.191 130 E C 1.754 178.360 176.600 0.010 0.000 0.987 130 E CA 1.451 57.856 56.400 0.008 0.000 0.799 130 E CB -0.213 29.488 29.700 0.003 0.000 0.752 130 E HN 0.549 nan 8.360 nan 0.000 0.449 131 N N 0.461 119.164 118.700 0.005 0.000 2.188 131 N HA -0.071 4.558 4.740 -0.184 0.000 0.184 131 N C 1.618 177.140 175.510 0.020 0.000 1.018 131 N CA 0.788 53.839 53.050 0.002 0.000 0.858 131 N CB -0.124 38.355 38.487 -0.013 0.000 0.989 131 N HN 0.088 nan 8.380 nan 0.000 0.426 132 R N 0.272 120.788 120.500 0.027 0.000 2.096 132 R HA -0.023 4.206 4.340 -0.184 0.000 0.235 132 R C 2.067 178.405 176.300 0.064 0.000 1.127 132 R CA 0.724 56.852 56.100 0.047 0.000 0.968 132 R CB -0.460 29.864 30.300 0.040 0.000 0.861 132 R HN 0.043 nan 8.270 nan 0.000 0.440 133 V N 0.529 120.471 119.914 0.048 0.000 2.548 133 V HA -0.111 3.899 4.120 -0.184 0.000 0.249 133 V C 2.075 178.207 176.094 0.064 0.000 1.055 133 V CA 1.798 64.129 62.300 0.051 0.000 1.065 133 V CB -0.064 31.777 31.823 0.030 0.000 0.681 133 V HN 0.393 nan 8.190 nan 0.000 0.462 134 A N -0.402 122.452 122.820 0.056 0.000 1.930 134 A HA -0.140 4.070 4.320 -0.184 0.000 0.217 134 A C 2.081 179.729 177.584 0.107 0.000 1.175 134 A CA 1.898 53.973 52.037 0.063 0.000 0.627 134 A CB -0.615 18.406 19.000 0.035 0.000 0.815 134 A HN 0.518 nan 8.150 nan 0.000 0.443 135 L N -0.007 121.286 121.223 0.117 0.000 2.012 135 L HA -0.144 4.086 4.340 -0.184 0.000 0.210 135 L C 2.585 179.638 176.870 0.305 0.000 1.073 135 L CA 2.329 57.294 54.840 0.207 0.000 0.748 135 L CB -0.424 41.733 42.059 0.164 0.000 0.891 135 L HN 0.325 nan 8.230 nan 0.000 0.431 136 V N -0.971 119.078 119.914 0.225 0.000 2.453 136 V HA -0.118 3.891 4.120 -0.184 0.000 0.247 136 V C 2.446 178.684 176.094 0.239 0.000 1.048 136 V CA 1.580 64.042 62.300 0.270 0.000 1.049 136 V CB -0.752 31.230 31.823 0.265 0.000 0.672 136 V HN 0.462 nan 8.190 nan 0.000 0.457 137 A N 0.557 123.470 122.820 0.155 0.000 1.908 137 A HA -0.053 4.156 4.320 -0.184 0.000 0.218 137 A C 2.537 180.214 177.584 0.155 0.000 1.181 137 A CA 2.588 54.695 52.037 0.118 0.000 0.627 137 A CB -1.236 17.811 19.000 0.079 0.000 0.818 137 A HN 1.038 nan 8.150 nan 0.000 0.445 138 A N -0.643 122.304 122.820 0.211 0.000 1.877 138 A HA -0.036 4.174 4.320 -0.184 0.000 0.216 138 A C 2.139 179.889 177.584 0.278 0.000 1.186 138 A CA 1.755 53.962 52.037 0.283 0.000 0.620 138 A CB -0.689 18.527 19.000 0.359 0.000 0.822 138 A HN 0.660 nan 8.150 nan 0.000 0.443 139 L N -0.149 121.166 121.223 0.152 0.000 2.042 139 L HA -0.107 4.123 4.340 -0.184 0.000 0.210 139 L C 2.704 179.584 176.870 0.017 0.000 1.076 139 L CA 2.227 56.855 54.840 -0.353 0.000 0.749 139 L CB -0.811 40.861 42.059 -0.646 0.000 0.893 139 L HN 0.364 nan 8.230 nan 0.000 0.432 140 A N -1.363 121.627 122.820 0.282 0.000 1.933 140 A HA -0.264 3.945 4.320 -0.184 0.000 0.218 140 A C 2.196 179.864 177.584 0.141 0.000 1.175 140 A CA 1.834 54.035 52.037 0.273 0.000 0.628 140 A CB -0.522 18.550 19.000 0.121 0.000 0.814 140 A HN 0.634 nan 8.150 nan 0.000 0.444 141 Q N -0.678 119.191 119.800 0.116 0.000 2.046 141 Q HA -0.046 4.183 4.340 -0.184 0.000 0.200 141 Q C 2.434 178.493 176.000 0.097 0.000 0.975 141 Q CA 1.525 57.385 55.803 0.095 0.000 0.836 141 Q CB -0.407 28.390 28.738 0.099 0.000 0.896 141 Q HN 0.669 nan 8.270 nan 0.000 0.428 142 A N 0.063 122.942 122.820 0.099 0.000 1.940 142 A HA -0.176 4.033 4.320 -0.184 0.000 0.219 142 A C 2.109 179.736 177.584 0.073 0.000 1.176 142 A CA 1.904 53.993 52.037 0.087 0.000 0.631 142 A CB -0.292 18.754 19.000 0.077 0.000 0.814 142 A HN 0.271 nan 8.150 nan 0.000 0.446 143 S N -1.242 114.501 115.700 0.072 0.000 2.492 143 S HA 0.298 4.657 4.470 -0.184 0.000 0.218 143 S C 1.299 175.990 174.600 0.151 0.000 1.016 143 S CA 0.256 58.518 58.200 0.105 0.000 0.916 143 S CB 0.163 63.428 63.200 0.107 0.000 0.791 143 S HN 0.751 nan 8.310 nan 0.000 0.513 144 G N 0.768 109.649 108.800 0.137 0.000 2.882 144 G HA2 0.545 4.394 3.960 -0.184 0.000 0.164 144 G HA3 0.545 4.394 3.960 -0.184 0.000 0.164 144 G C 0.750 175.723 174.900 0.120 0.000 1.429 144 G CA 0.049 45.225 45.100 0.128 0.000 1.059 144 G HN 0.286 nan 8.290 nan 0.000 0.581 145 A N -1.063 121.804 122.820 0.078 0.000 2.252 145 A HA 0.259 4.469 4.320 -0.184 0.000 0.207 145 A C 1.523 179.070 177.584 -0.061 0.000 1.194 145 A CA 1.067 53.136 52.037 0.054 0.000 0.809 145 A CB -0.272 18.738 19.000 0.016 0.000 0.814 145 A HN 0.585 nan 8.150 nan 0.000 0.482 146 E N -1.533 118.655 120.200 -0.019 0.000 2.514 146 E HA 0.181 4.421 4.350 -0.184 0.000 0.215 146 E C 1.300 177.965 176.600 0.109 0.000 0.946 146 E CA 0.301 56.656 56.400 -0.077 0.000 1.038 146 E CB 0.677 30.345 29.700 -0.053 0.000 1.069 146 E HN 0.513 nan 8.360 nan 0.000 0.503 147 G N 0.684 109.579 108.800 0.159 0.000 3.306 147 G HA2 0.082 3.932 3.960 -0.184 0.000 0.202 147 G HA3 0.082 3.932 3.960 -0.184 0.000 0.202 147 G C 0.885 175.895 174.900 0.183 0.000 1.673 147 G CA -0.200 45.001 45.100 0.169 0.000 0.776 147 G HN -0.016 nan 8.290 nan 0.000 0.740 148 M N 0.058 119.737 119.600 0.132 0.000 2.065 148 M HA -0.116 4.253 4.480 -0.184 0.000 0.259 148 M C 2.528 178.889 176.300 0.103 0.000 1.069 148 M CA 1.703 57.063 55.300 0.100 0.000 1.110 148 M CB -0.294 32.350 32.600 0.072 0.000 1.328 148 M HN 0.133 nan 8.290 nan 0.000 0.405 149 V N -0.432 119.562 119.914 0.134 0.000 2.343 149 V HA -0.316 3.693 4.120 -0.184 0.000 0.247 149 V C 2.102 178.294 176.094 0.164 0.000 1.051 149 V CA 2.143 64.526 62.300 0.139 0.000 1.036 149 V CB -1.115 30.806 31.823 0.164 0.000 0.654 149 V HN 0.605 nan 8.190 nan 0.000 0.451 150 Y N 1.487 121.818 120.300 0.051 0.000 2.128 150 Y HA -0.205 4.233 4.550 -0.186 0.000 0.284 150 Y C 2.402 178.324 175.900 0.037 0.000 1.154 150 Y CA 1.747 59.872 58.100 0.042 0.000 1.149 150 Y CB -0.602 37.882 38.460 0.042 0.000 0.976 150 Y HN 0.246 nan 8.280 nan 0.000 0.505 151 G N -0.288 108.487 108.800 -0.042 0.000 2.476 151 G HA2 -0.323 3.526 3.960 -0.184 0.000 0.218 151 G HA3 -0.323 3.526 3.960 -0.184 0.000 0.218 151 G C 1.370 176.217 174.900 -0.089 0.000 1.164 151 G CA 1.175 46.203 45.100 -0.119 0.000 0.768 151 G HN 0.504 nan 8.290 nan 0.000 0.560 152 Q N 0.160 119.948 119.800 -0.021 0.000 2.096 152 Q HA 0.001 4.230 4.340 -0.184 0.000 0.204 152 Q C 2.996 178.981 176.000 -0.026 0.000 0.982 152 Q CA 1.363 57.158 55.803 -0.012 0.000 0.850 152 Q CB -0.282 28.464 28.738 0.013 0.000 0.901 152 Q HN 0.492 nan 8.270 nan 0.000 0.422 153 A N 0.597 123.404 122.820 -0.021 0.000 1.930 153 A HA -0.139 4.070 4.320 -0.184 0.000 0.217 153 A C 2.028 179.570 177.584 -0.070 0.000 1.175 153 A CA 1.013 53.039 52.037 -0.017 0.000 0.627 153 A CB -0.559 18.464 19.000 0.039 0.000 0.815 153 A HN 0.288 nan 8.150 nan 0.000 0.443 154 L N -0.800 120.324 121.223 -0.164 0.000 2.056 154 L HA -0.164 4.065 4.340 -0.184 0.000 0.207 154 L C 2.361 179.164 176.870 -0.111 0.000 1.078 154 L CA 1.509 56.238 54.840 -0.186 0.000 0.749 154 L CB -0.513 41.350 42.059 -0.327 0.000 0.901 154 L HN 0.329 nan 8.230 nan 0.000 0.433 155 D N 0.486 120.831 120.400 -0.092 0.000 2.123 155 D HA -0.180 4.350 4.640 -0.184 0.000 0.196 155 D C 2.163 178.437 176.300 -0.043 0.000 0.992 155 D CA 1.310 55.275 54.000 -0.059 0.000 0.833 155 D CB 0.046 40.822 40.800 -0.040 0.000 0.954 155 D HN 0.243 nan 8.370 nan 0.000 0.455 156 I N 0.241 120.789 120.570 -0.037 0.000 2.252 156 I HA -0.192 3.868 4.170 -0.184 0.000 0.245 156 I C 2.383 178.485 176.117 -0.026 0.000 1.102 156 I CA 1.013 62.298 61.300 -0.025 0.000 1.385 156 I CB -0.143 37.848 38.000 -0.016 0.000 1.064 156 I HN -0.028 nan 8.210 nan 0.000 0.414 157 A N 0.483 123.285 122.820 -0.031 0.000 2.015 157 A HA -0.083 4.126 4.320 -0.184 0.000 0.219 157 A C 2.476 180.041 177.584 -0.032 0.000 1.163 157 A CA 1.544 53.565 52.037 -0.027 0.000 0.646 157 A CB -0.668 18.316 19.000 -0.027 0.000 0.806 157 A HN 0.422 nan 8.150 nan 0.000 0.448 158 A N -0.219 122.576 122.820 -0.042 0.000 1.930 158 A HA -0.144 4.065 4.320 -0.184 0.000 0.217 158 A C 1.864 179.427 177.584 -0.036 0.000 1.175 158 A CA 1.492 53.502 52.037 -0.044 0.000 0.627 158 A CB -0.459 18.507 19.000 -0.055 0.000 0.815 158 A HN 0.602 nan 8.150 nan 0.000 0.443 159 E N -0.544 119.637 120.200 -0.031 0.000 2.267 159 E HA -0.121 4.118 4.350 -0.184 0.000 0.197 159 E C 0.701 177.288 176.600 -0.022 0.000 0.998 159 E CA 1.416 57.800 56.400 -0.026 0.000 0.830 159 E CB -0.082 29.606 29.700 -0.021 0.000 0.751 159 E HN 0.765 nan 8.360 nan 0.000 0.491 160 T N -2.061 112.481 114.554 -0.021 0.000 3.331 160 T HA 0.535 4.774 4.350 -0.184 0.000 0.282 160 T C 0.020 174.710 174.700 -0.017 0.000 1.010 160 T CA -0.364 61.726 62.100 -0.017 0.000 0.928 160 T CB 0.819 69.679 68.868 -0.013 0.000 1.154 160 T HN 0.065 nan 8.240 nan 0.000 0.516 161 A N 0.967 123.774 122.820 -0.021 0.000 2.425 161 A HA 0.779 4.989 4.320 -0.184 0.000 0.249 161 A C 1.815 179.388 177.584 -0.018 0.000 1.084 161 A CA -0.040 51.985 52.037 -0.021 0.000 0.781 161 A CB 0.019 19.003 19.000 -0.027 0.000 1.019 161 A HN 0.606 nan 8.150 nan 0.000 0.490 162 A N 2.348 125.160 122.820 -0.015 0.000 1.917 162 A HA 0.234 4.444 4.320 -0.184 0.000 0.219 162 A C 1.274 178.849 177.584 -0.015 0.000 1.182 162 A CA 2.221 54.251 52.037 -0.013 0.000 0.633 162 A CB -1.300 17.694 19.000 -0.010 0.000 0.819 162 A HN 2.035 nan 8.150 nan 0.000 0.448 163 V N -0.972 118.932 119.914 -0.018 0.000 2.732 163 V HA 0.618 4.627 4.120 -0.184 0.000 0.310 163 V C -2.582 173.495 176.094 -0.028 0.000 1.053 163 V CA -2.510 59.777 62.300 -0.021 0.000 0.957 163 V CB 0.684 32.494 31.823 -0.020 0.000 1.018 163 V HN 0.142 nan 8.190 nan 0.000 0.452 164 P HA 0.433 nan 4.420 nan 0.000 0.271 164 P C -0.645 176.626 177.300 -0.048 0.000 1.218 164 P CA -0.040 63.036 63.100 -0.041 0.000 0.780 164 P CB 0.547 32.222 31.700 -0.040 0.000 0.901 165 L N 1.686 122.872 121.223 -0.062 0.000 2.395 165 L HA 0.256 4.485 4.340 -0.184 0.000 0.269 165 L C 1.349 178.172 176.870 -0.080 0.000 1.133 165 L CA -0.446 54.353 54.840 -0.068 0.000 0.812 165 L CB 0.621 42.633 42.059 -0.078 0.000 1.125 165 L HN 0.477 nan 8.230 nan 0.000 0.452 166 T N -0.679 113.835 114.554 -0.067 0.000 2.813 166 T HA 0.068 4.307 4.350 -0.184 0.000 0.297 166 T C 0.914 175.557 174.700 -0.095 0.000 1.036 166 T CA -0.615 61.446 62.100 -0.066 0.000 1.044 166 T CB 0.951 69.795 68.868 -0.040 0.000 0.993 166 T HN 0.472 nan 8.240 nan 0.000 0.535 167 L N 0.799 121.968 121.223 -0.091 0.000 2.191 167 L HA 0.000 4.230 4.340 -0.184 0.000 0.212 167 L C 2.087 178.922 176.870 -0.058 0.000 1.103 167 L CA 1.758 56.530 54.840 -0.113 0.000 0.769 167 L CB -0.826 41.198 42.059 -0.058 0.000 0.908 167 L HN 0.740 nan 8.230 nan 0.000 0.438 168 D N -0.662 119.721 120.400 -0.028 0.000 2.144 168 D HA -0.190 4.340 4.640 -0.184 0.000 0.200 168 D C 1.806 178.102 176.300 -0.008 0.000 0.978 168 D CA 1.382 55.382 54.000 -0.001 0.000 0.833 168 D CB 0.116 40.918 40.800 0.003 0.000 0.961 168 D HN 0.543 nan 8.370 nan 0.000 0.470 169 E N 0.763 120.943 120.200 -0.034 0.000 2.076 169 E HA -0.050 4.189 4.350 -0.184 0.000 0.190 169 E C 2.376 178.943 176.600 -0.055 0.000 0.979 169 E CA 0.302 56.679 56.400 -0.038 0.000 0.807 169 E CB -0.105 29.567 29.700 -0.046 0.000 0.761 169 E HN 0.392 nan 8.360 nan 0.000 0.454 170 I N -1.270 119.236 120.570 -0.106 0.000 3.176 170 I HA -0.059 4.001 4.170 -0.184 0.000 0.275 170 I C 1.791 177.877 176.117 -0.050 0.000 1.298 170 I CA 0.871 62.081 61.300 -0.150 0.000 1.445 170 I CB -0.012 37.787 38.000 -0.335 0.000 1.075 170 I HN 0.015 nan 8.210 nan 0.000 0.482 171 I N 0.752 121.339 120.570 0.029 0.000 2.494 171 I HA -0.064 3.995 4.170 -0.184 0.000 0.250 171 I C 2.717 178.892 176.117 0.096 0.000 1.112 171 I CA 0.717 62.107 61.300 0.150 0.000 1.438 171 I CB -0.106 37.985 38.000 0.151 0.000 1.111 171 I HN 0.116 nan 8.210 nan 0.000 0.431 172 R N 0.579 121.110 120.500 0.052 0.000 2.115 172 R HA -0.097 4.132 4.340 -0.184 0.000 0.226 172 R C 2.206 178.522 176.300 0.026 0.000 1.100 172 R CA 0.942 57.070 56.100 0.046 0.000 0.980 172 R CB -0.143 30.179 30.300 0.037 0.000 0.875 172 R HN 0.271 nan 8.270 nan 0.000 0.445 173 L N 0.149 121.370 121.223 -0.003 0.000 2.005 173 L HA -0.190 4.040 4.340 -0.184 0.000 0.207 173 L C 1.697 178.573 176.870 0.009 0.000 1.072 173 L CA 1.693 56.512 54.840 -0.036 0.000 0.744 173 L CB -0.022 42.005 42.059 -0.054 0.000 0.895 173 L HN 0.167 nan 8.230 nan 0.000 0.433 174 Q N -0.978 118.858 119.800 0.060 0.000 2.451 174 Q HA 0.059 4.288 4.340 -0.184 0.000 0.206 174 Q C 1.989 178.047 176.000 0.096 0.000 0.947 174 Q CA 0.737 56.596 55.803 0.094 0.000 0.937 174 Q CB 0.127 28.958 28.738 0.156 0.000 1.025 174 Q HN 0.647 nan 8.270 nan 0.000 0.511 175 A N 0.061 122.933 122.820 0.088 0.000 1.898 175 A HA -0.055 4.154 4.320 -0.184 0.000 0.216 175 A C 2.069 179.706 177.584 0.088 0.000 1.181 175 A CA 1.548 53.636 52.037 0.084 0.000 0.620 175 A CB -0.913 18.137 19.000 0.083 0.000 0.819 175 A HN 0.467 nan 8.150 nan 0.000 0.442 176 G N -0.490 108.361 108.800 0.085 0.000 2.424 176 G HA2 -0.207 3.642 3.960 -0.184 0.000 0.214 176 G HA3 -0.207 3.642 3.960 -0.184 0.000 0.214 176 G C 1.673 176.621 174.900 0.080 0.000 1.202 176 G CA 1.016 46.175 45.100 0.098 0.000 0.793 176 G HN 0.487 nan 8.290 nan 0.000 0.534 177 K N 0.022 120.456 120.400 0.057 0.000 2.103 177 K HA -0.108 4.101 4.320 -0.184 0.000 0.207 177 K C 2.228 178.874 176.600 0.077 0.000 1.048 177 K CA 1.933 58.253 56.287 0.055 0.000 0.930 177 K CB -0.039 32.486 32.500 0.041 0.000 0.716 177 K HN 0.530 nan 8.250 nan 0.000 0.444 178 T N -5.149 109.461 114.554 0.093 0.000 2.992 178 T HA 0.160 4.399 4.350 -0.184 0.000 0.255 178 T C 1.762 176.508 174.700 0.077 0.000 0.938 178 T CA 0.183 62.347 62.100 0.108 0.000 0.895 178 T CB 0.448 69.433 68.868 0.196 0.000 1.221 178 T HN 0.170 nan 8.240 nan 0.000 0.512 179 G N 1.730 110.578 108.800 0.081 0.000 2.402 179 G HA2 0.142 3.992 3.960 -0.184 0.000 0.216 179 G HA3 0.142 3.992 3.960 -0.184 0.000 0.216 179 G C 1.786 176.723 174.900 0.061 0.000 1.162 179 G CA 0.815 45.952 45.100 0.062 0.000 0.777 179 G HN 0.644 nan 8.290 nan 0.000 0.539 180 A N 0.505 123.371 122.820 0.078 0.000 1.883 180 A HA -0.025 4.185 4.320 -0.184 0.000 0.217 180 A C 2.355 180.002 177.584 0.105 0.000 1.186 180 A CA 1.750 53.843 52.037 0.094 0.000 0.624 180 A CB -0.538 18.523 19.000 0.101 0.000 0.822 180 A HN 0.389 nan 8.150 nan 0.000 0.444 181 L N -0.461 120.807 121.223 0.074 0.000 2.217 181 L HA 0.018 4.248 4.340 -0.184 0.000 0.211 181 L C 2.152 179.076 176.870 0.090 0.000 1.107 181 L CA 1.310 56.195 54.840 0.074 0.000 0.783 181 L CB -0.304 41.762 42.059 0.012 0.000 0.919 181 L HN 0.438 nan 8.230 nan 0.000 0.442 182 I N -2.023 118.558 120.570 0.019 0.000 2.439 182 I HA -0.223 3.836 4.170 -0.184 0.000 0.251 182 I C 2.543 178.684 176.117 0.040 0.000 1.139 182 I CA 1.067 62.354 61.300 -0.021 0.000 1.438 182 I CB -0.265 37.668 38.000 -0.112 0.000 1.085 182 I HN 0.211 nan 8.210 nan 0.000 0.427 183 S N 0.752 116.494 115.700 0.071 0.000 2.368 183 S HA -0.223 4.137 4.470 -0.184 0.000 0.225 183 S C 2.052 176.718 174.600 0.109 0.000 1.030 183 S CA 1.359 59.612 58.200 0.089 0.000 0.999 183 S CB -0.377 62.879 63.200 0.093 0.000 0.844 183 S HN 0.471 nan 8.310 nan 0.000 0.459 184 F N 2.340 122.303 119.950 0.022 0.000 2.126 184 F HA -0.028 4.399 4.527 -0.166 0.000 0.299 184 F C 2.220 178.028 175.800 0.013 0.000 1.096 184 F CA 1.433 59.444 58.000 0.019 0.000 1.255 184 F CB -0.839 38.168 39.000 0.011 0.000 0.997 184 F HN 0.250 nan 8.300 nan 0.000 0.479 185 A N 0.427 123.289 122.820 0.071 0.000 1.933 185 A HA -0.025 4.184 4.320 -0.184 0.000 0.218 185 A C 2.382 179.909 177.584 -0.095 0.000 1.175 185 A CA 1.748 53.772 52.037 -0.022 0.000 0.628 185 A CB -1.520 17.529 19.000 0.081 0.000 0.814 185 A HN 0.541 nan 8.150 nan 0.000 0.444 186 A N -0.875 121.936 122.820 -0.015 0.000 1.897 186 A HA -0.125 4.084 4.320 -0.184 0.000 0.215 186 A C 2.078 179.638 177.584 -0.040 0.000 1.181 186 A CA 1.400 53.459 52.037 0.037 0.000 0.620 186 A CB -0.494 18.627 19.000 0.203 0.000 0.821 186 A HN 0.608 nan 8.150 nan 0.000 0.443 187 Q N -0.512 119.241 119.800 -0.078 0.000 2.291 187 Q HA -0.027 4.202 4.340 -0.184 0.000 0.205 187 Q C 2.287 178.158 176.000 -0.216 0.000 0.970 187 Q CA 0.827 56.567 55.803 -0.104 0.000 0.876 187 Q CB -0.363 28.329 28.738 -0.076 0.000 0.935 187 Q HN 0.690 nan 8.270 nan 0.000 0.455 188 A N 1.052 123.644 122.820 -0.380 0.000 1.917 188 A HA -0.191 4.019 4.320 -0.184 0.000 0.219 188 A C 2.267 179.701 177.584 -0.250 0.000 1.182 188 A CA 1.813 53.575 52.037 -0.458 0.000 0.633 188 A CB -1.242 17.395 19.000 -0.605 0.000 0.819 188 A HN 0.496 nan 8.150 nan 0.000 0.448 189 G N -0.928 107.764 108.800 -0.180 0.000 2.422 189 G HA2 0.035 3.885 3.960 -0.184 0.000 0.218 189 G HA3 0.035 3.885 3.960 -0.184 0.000 0.218 189 G C 1.658 176.435 174.900 -0.205 0.000 1.146 189 G CA 1.372 46.405 45.100 -0.113 0.000 0.769 189 G HN 0.832 nan 8.290 nan 0.000 0.547 190 A N 0.500 123.160 122.820 -0.267 0.000 1.930 190 A HA 0.204 4.413 4.320 -0.184 0.000 0.215 190 A C 2.347 179.747 177.584 -0.307 0.000 1.176 190 A CA 0.828 52.562 52.037 -0.504 0.000 0.632 190 A CB -0.244 18.622 19.000 -0.223 0.000 0.819 190 A HN 0.345 nan 8.150 nan 0.000 0.445 191 I N -0.576 119.877 120.570 -0.196 0.000 2.163 191 I HA -0.247 3.813 4.170 -0.184 0.000 0.243 191 I C 1.977 178.024 176.117 -0.117 0.000 1.085 191 I CA 0.964 62.186 61.300 -0.131 0.000 1.347 191 I CB -0.232 37.699 38.000 -0.114 0.000 1.044 191 I HN 0.202 nan 8.210 nan 0.000 0.408 192 L N 0.344 121.490 121.223 -0.129 0.000 2.362 192 L HA -0.077 4.152 4.340 -0.184 0.000 0.219 192 L C 2.163 178.977 176.870 -0.093 0.000 1.134 192 L CA 1.508 56.293 54.840 -0.092 0.000 0.807 192 L CB -1.001 41.010 42.059 -0.081 0.000 0.927 192 L HN 0.201 nan 8.230 nan 0.000 0.447 193 A N -1.629 121.100 122.820 -0.151 0.000 2.348 193 A HA 0.486 4.696 4.320 -0.184 0.000 0.224 193 A C 1.630 179.152 177.584 -0.104 0.000 1.227 193 A CA 0.459 52.421 52.037 -0.125 0.000 0.885 193 A CB -0.318 18.578 19.000 -0.175 0.000 0.933 193 A HN 0.388 nan 8.150 nan 0.000 0.506 194 G N -0.819 107.916 108.800 -0.108 0.000 2.249 194 G HA2 0.077 3.926 3.960 -0.184 0.000 0.273 194 G HA3 0.077 3.926 3.960 -0.184 0.000 0.273 194 G C 0.401 175.257 174.900 -0.073 0.000 1.036 194 G CA 0.676 45.733 45.100 -0.072 0.000 0.824 194 G HN 1.511 nan 8.290 nan 0.000 0.504 195 A N -0.842 121.901 122.820 -0.128 0.000 2.261 195 A HA 0.711 4.920 4.320 -0.184 0.000 0.323 195 A C 0.312 177.870 177.584 -0.043 0.000 1.107 195 A CA 0.189 52.176 52.037 -0.082 0.000 0.883 195 A CB 0.686 19.614 19.000 -0.119 0.000 1.251 195 A HN 0.563 nan 8.150 nan 0.000 0.502 196 D N -0.742 119.668 120.400 0.016 0.000 2.487 196 D HA 0.125 4.654 4.640 -0.184 0.000 0.243 196 D C 0.930 177.268 176.300 0.064 0.000 1.154 196 D CA 0.616 54.634 54.000 0.030 0.000 0.876 196 D CB 0.471 41.284 40.800 0.022 0.000 1.161 196 D HN 0.434 nan 8.370 nan 0.000 0.478 197 R N 2.322 122.849 120.500 0.045 0.000 2.265 197 R HA 0.174 4.403 4.340 -0.184 0.000 0.194 197 R C 2.159 178.510 176.300 0.085 0.000 0.931 197 R CA 0.420 56.555 56.100 0.059 0.000 1.032 197 R CB 0.265 30.580 30.300 0.024 0.000 0.980 197 R HN 0.578 nan 8.270 nan 0.000 0.497 198 G N 2.777 111.618 108.800 0.069 0.000 2.599 198 G HA2 -0.250 3.599 3.960 -0.184 0.000 0.219 198 G HA3 -0.250 3.599 3.960 -0.184 0.000 0.219 198 G C -0.952 174.005 174.900 0.095 0.000 1.193 198 G CA 0.855 45.995 45.100 0.067 0.000 0.778 198 G HN 0.223 nan 8.290 nan 0.000 0.589 199 P HA -0.069 nan 4.420 nan 0.000 0.214 199 P C 2.140 179.575 177.300 0.225 0.000 1.163 199 P CA 0.843 64.035 63.100 0.154 0.000 0.889 199 P CB -0.230 31.557 31.700 0.145 0.000 0.790 200 L N -1.441 119.931 121.223 0.248 0.000 2.131 200 L HA -0.166 4.064 4.340 -0.184 0.000 0.210 200 L C 2.303 179.306 176.870 0.221 0.000 1.092 200 L CA 1.674 56.641 54.840 0.211 0.000 0.759 200 L CB -1.456 40.685 42.059 0.136 0.000 0.903 200 L HN 0.054 nan 8.230 nan 0.000 0.435 201 T N -0.279 114.369 114.554 0.155 0.000 2.746 201 T HA -0.183 4.056 4.350 -0.184 0.000 0.267 201 T C 2.013 176.786 174.700 0.121 0.000 1.039 201 T CA 1.348 63.520 62.100 0.120 0.000 1.142 201 T CB -0.269 68.653 68.868 0.089 0.000 0.866 201 T HN 0.457 nan 8.240 nan 0.000 0.444 202 A N 0.554 123.453 122.820 0.132 0.000 1.930 202 A HA -0.042 4.167 4.320 -0.184 0.000 0.217 202 A C 2.081 179.748 177.584 0.139 0.000 1.175 202 A CA 1.374 53.479 52.037 0.114 0.000 0.627 202 A CB -0.988 18.074 19.000 0.103 0.000 0.815 202 A HN 0.584 nan 8.150 nan 0.000 0.443 203 Y N 0.855 121.188 120.300 0.055 0.000 2.097 203 Y HA -0.182 4.275 4.550 -0.156 0.000 0.282 203 Y C 2.583 178.504 175.900 0.035 0.000 1.152 203 Y CA 1.631 59.758 58.100 0.046 0.000 1.136 203 Y CB -0.615 37.876 38.460 0.051 0.000 0.975 203 Y HN 0.286 nan 8.280 nan 0.000 0.498 204 A N -0.727 122.099 122.820 0.011 0.000 1.930 204 A HA -0.139 4.071 4.320 -0.184 0.000 0.217 204 A C 2.194 179.729 177.584 -0.083 0.000 1.175 204 A CA 2.084 54.062 52.037 -0.097 0.000 0.627 204 A CB -1.297 17.731 19.000 0.046 0.000 0.815 204 A HN 0.541 nan 8.150 nan 0.000 0.443 205 T N 0.392 114.936 114.554 -0.016 0.000 2.746 205 T HA -0.020 4.219 4.350 -0.184 0.000 0.267 205 T C 2.187 176.868 174.700 -0.031 0.000 1.039 205 T CA 1.552 63.651 62.100 -0.002 0.000 1.142 205 T CB -0.387 68.498 68.868 0.029 0.000 0.866 205 T HN 0.580 nan 8.240 nan 0.000 0.444 206 A N 1.208 123.994 122.820 -0.057 0.000 1.872 206 A HA 0.079 4.288 4.320 -0.184 0.000 0.214 206 A C 2.232 179.743 177.584 -0.122 0.000 1.187 206 A CA 1.062 53.056 52.037 -0.072 0.000 0.614 206 A CB -0.807 18.162 19.000 -0.053 0.000 0.826 206 A HN 0.381 nan 8.150 nan 0.000 0.442 207 L N 0.221 121.308 121.223 -0.227 0.000 2.093 207 L HA 0.010 4.239 4.340 -0.184 0.000 0.208 207 L C 2.371 179.174 176.870 -0.112 0.000 1.085 207 L CA 2.176 56.865 54.840 -0.253 0.000 0.755 207 L CB -1.005 40.733 42.059 -0.536 0.000 0.904 207 L HN 0.312 nan 8.230 nan 0.000 0.435 208 G N -0.590 108.156 108.800 -0.089 0.000 2.418 208 G HA2 -0.273 3.577 3.960 -0.184 0.000 0.217 208 G HA3 -0.273 3.577 3.960 -0.184 0.000 0.217 208 G C 1.554 176.486 174.900 0.052 0.000 1.158 208 G CA 0.940 46.044 45.100 0.005 0.000 0.771 208 G HN 0.385 nan 8.290 nan 0.000 0.545 209 L N 1.231 122.444 121.223 -0.016 0.000 2.072 209 L HA 0.261 4.490 4.340 -0.184 0.000 0.205 209 L C 3.058 179.827 176.870 -0.168 0.000 1.079 209 L CA 1.926 56.721 54.840 -0.075 0.000 0.752 209 L CB -0.708 41.309 42.059 -0.070 0.000 0.906 209 L HN 0.228 nan 8.230 nan 0.000 0.436 210 A N -0.963 121.786 122.820 -0.119 0.000 1.902 210 A HA -0.265 3.944 4.320 -0.184 0.000 0.217 210 A C 2.270 179.797 177.584 -0.095 0.000 1.181 210 A CA 1.760 53.717 52.037 -0.133 0.000 0.623 210 A CB -1.158 17.785 19.000 -0.095 0.000 0.818 210 A HN 0.538 nan 8.150 nan 0.000 0.443 211 F N 0.669 120.524 119.950 -0.158 0.000 2.134 211 F HA -0.212 4.216 4.527 -0.165 0.000 0.299 211 F C 2.325 178.053 175.800 -0.119 0.000 1.097 211 F CA 2.321 60.245 58.000 -0.126 0.000 1.264 211 F CB -0.384 38.557 39.000 -0.099 0.000 1.001 211 F HN 0.306 nan 8.300 nan 0.000 0.479 212 Q N 0.924 120.606 119.800 -0.196 0.000 2.084 212 Q HA -0.142 4.087 4.340 -0.184 0.000 0.202 212 Q C 2.079 177.893 176.000 -0.310 0.000 0.978 212 Q CA 2.332 57.980 55.803 -0.257 0.000 0.844 212 Q CB -0.561 28.138 28.738 -0.065 0.000 0.898 212 Q HN 0.643 nan 8.270 nan 0.000 0.426 213 I N -0.105 120.212 120.570 -0.421 0.000 2.315 213 I HA -0.207 3.852 4.170 -0.184 0.000 0.248 213 I C 2.089 178.052 176.117 -0.255 0.000 1.117 213 I CA 0.911 61.943 61.300 -0.446 0.000 1.404 213 I CB -0.444 37.207 38.000 -0.582 0.000 1.071 213 I HN 0.245 nan 8.210 nan 0.000 0.419 214 A N 0.264 122.930 122.820 -0.257 0.000 2.015 214 A HA -0.198 4.011 4.320 -0.184 0.000 0.219 214 A C 1.836 179.281 177.584 -0.231 0.000 1.163 214 A CA 1.738 53.646 52.037 -0.215 0.000 0.646 214 A CB -0.431 18.449 19.000 -0.199 0.000 0.806 214 A HN 0.308 nan 8.150 nan 0.000 0.448 215 D N 0.200 120.411 120.400 -0.315 0.000 2.123 215 D HA -0.077 4.453 4.640 -0.184 0.000 0.200 215 D C 1.220 177.430 176.300 -0.149 0.000 0.976 215 D CA 1.254 55.089 54.000 -0.276 0.000 0.831 215 D CB -0.346 40.220 40.800 -0.391 0.000 0.974 215 D HN 0.350 nan 8.370 nan 0.000 0.469 216 D N 0.087 120.423 120.400 -0.107 0.000 2.178 216 D HA -0.062 4.468 4.640 -0.184 0.000 0.201 216 D C 2.130 178.408 176.300 -0.036 0.000 0.980 216 D CA 0.285 54.266 54.000 -0.032 0.000 0.842 216 D CB -0.173 40.661 40.800 0.055 0.000 0.948 216 D HN 0.237 nan 8.370 nan 0.000 0.472 217 I N 0.319 120.852 120.570 -0.062 0.000 2.208 217 I HA -0.262 3.797 4.170 -0.184 0.000 0.245 217 I C 2.246 178.330 176.117 -0.055 0.000 1.097 217 I CA 0.740 62.006 61.300 -0.057 0.000 1.363 217 I CB -0.099 37.855 38.000 -0.077 0.000 1.051 217 I HN 0.041 nan 8.210 nan 0.000 0.413 218 L N 0.260 121.440 121.223 -0.072 0.000 2.012 218 L HA -0.273 3.956 4.340 -0.184 0.000 0.210 218 L C 2.154 178.999 176.870 -0.042 0.000 1.073 218 L CA 1.470 56.274 54.840 -0.061 0.000 0.748 218 L CB -0.743 41.271 42.059 -0.075 0.000 0.891 218 L HN 0.279 nan 8.230 nan 0.000 0.431 219 D N -0.431 119.946 120.400 -0.038 0.000 2.117 219 D HA -0.144 4.386 4.640 -0.184 0.000 0.197 219 D C 1.952 178.241 176.300 -0.018 0.000 0.987 219 D CA 1.130 55.115 54.000 -0.025 0.000 0.829 219 D CB -0.191 40.596 40.800 -0.021 0.000 0.961 219 D HN 0.173 nan 8.370 nan 0.000 0.460 220 V N 0.040 119.943 119.914 -0.018 0.000 3.649 220 V HA 0.100 4.109 4.120 -0.184 0.000 0.275 220 V C 0.855 176.940 176.094 -0.014 0.000 1.281 220 V CA 0.188 62.481 62.300 -0.013 0.000 1.143 220 V CB -0.464 31.354 31.823 -0.008 0.000 0.892 220 V HN 0.061 nan 8.190 nan 0.000 0.441 241 T N -2.026 112.457 114.554 -0.118 0.000 2.922 241 T HA 0.719 4.958 4.350 -0.184 0.000 0.281 241 T C 0.757 175.373 174.700 -0.139 0.000 1.005 241 T CA -0.415 61.610 62.100 -0.125 0.000 0.982 241 T CB 0.540 69.391 68.868 -0.029 0.000 1.158 241 T HN 0.295 nan 8.240 nan 0.000 0.566 242 F N -0.024 119.905 119.950 -0.035 0.000 2.234 242 F HA 0.071 4.489 4.527 -0.180 0.000 0.299 242 F C 2.503 178.283 175.800 -0.033 0.000 1.087 242 F CA 0.751 58.730 58.000 -0.034 0.000 1.340 242 F CB -0.451 38.524 39.000 -0.042 0.000 1.031 242 F HN 0.333 nan 8.300 nan 0.000 0.500 243 V N -0.797 119.200 119.914 0.138 0.000 2.535 243 V HA -0.180 3.829 4.120 -0.184 0.000 0.246 243 V C 2.344 178.458 176.094 0.033 0.000 1.045 243 V CA 1.640 63.981 62.300 0.068 0.000 1.058 243 V CB -0.857 30.988 31.823 0.036 0.000 0.689 243 V HN 0.442 nan 8.190 nan 0.000 0.461 244 S N 0.024 115.732 115.700 0.013 0.000 2.406 244 S HA -0.068 4.292 4.470 -0.184 0.000 0.228 244 S C 1.712 176.303 174.600 -0.014 0.000 1.020 244 S CA 1.069 59.265 58.200 -0.008 0.000 0.965 244 S CB -0.307 62.880 63.200 -0.023 0.000 0.798 244 S HN 0.371 nan 8.310 nan 0.000 0.488 245 L N -0.346 120.865 121.223 -0.020 0.000 2.567 245 L HA 0.516 4.745 4.340 -0.184 0.000 0.225 245 L C 1.493 178.370 176.870 0.011 0.000 1.119 245 L CA 0.775 55.599 54.840 -0.027 0.000 0.871 245 L CB -0.115 41.894 42.059 -0.083 0.000 1.036 245 L HN 0.305 nan 8.230 nan 0.000 0.459 246 L N -1.980 119.266 121.223 0.038 0.000 2.902 246 L HA 0.516 4.746 4.340 -0.184 0.000 0.254 246 L C 0.740 177.627 176.870 0.029 0.000 1.115 246 L CA 0.444 55.312 54.840 0.047 0.000 0.947 246 L CB 0.509 42.619 42.059 0.085 0.000 1.369 246 L HN 0.153 nan 8.230 nan 0.000 0.538 247 G N -0.314 108.500 108.800 0.024 0.000 2.758 247 G HA2 -0.241 3.608 3.960 -0.184 0.000 0.686 247 G HA3 -0.241 3.608 3.960 -0.184 0.000 0.686 247 G C 0.276 175.184 174.900 0.014 0.000 1.389 247 G CA -0.218 44.890 45.100 0.014 0.000 0.845 247 G HN 0.022 nan 8.290 nan 0.000 0.572 248 L N 0.898 122.124 121.223 0.005 0.000 2.275 248 L HA 0.103 4.333 4.340 -0.184 0.000 0.215 248 L C 3.150 180.017 176.870 -0.005 0.000 1.119 248 L CA 2.276 57.115 54.840 -0.002 0.000 0.790 248 L CB -0.464 41.591 42.059 -0.006 0.000 0.919 248 L HN 0.929 nan 8.230 nan 0.000 0.443 249 A N -0.340 122.479 122.820 -0.002 0.000 1.872 249 A HA -0.037 4.172 4.320 -0.184 0.000 0.214 249 A C 2.364 179.947 177.584 -0.003 0.000 1.187 249 A CA 1.379 53.414 52.037 -0.004 0.000 0.614 249 A CB -1.174 17.824 19.000 -0.002 0.000 0.826 249 A HN 0.393 nan 8.150 nan 0.000 0.442 250 G N -0.569 108.234 108.800 0.005 0.000 2.408 250 G HA2 0.066 3.915 3.960 -0.184 0.000 0.217 250 G HA3 0.066 3.915 3.960 -0.184 0.000 0.217 250 G C 1.682 176.588 174.900 0.009 0.000 1.150 250 G CA 1.356 46.462 45.100 0.010 0.000 0.776 250 G HN 0.751 nan 8.290 nan 0.000 0.542 251 A N 0.572 123.399 122.820 0.011 0.000 1.929 251 A HA 0.123 4.332 4.320 -0.184 0.000 0.216 251 A C 2.250 179.810 177.584 -0.039 0.000 1.176 251 A CA 1.682 53.718 52.037 -0.002 0.000 0.628 251 A CB -0.274 18.737 19.000 0.018 0.000 0.816 251 A HN 0.326 nan 8.150 nan 0.000 0.444 252 K N -0.215 120.165 120.400 -0.032 0.000 2.147 252 K HA -0.063 4.147 4.320 -0.184 0.000 0.205 252 K C 2.270 178.847 176.600 -0.039 0.000 1.049 252 K CA 1.354 57.616 56.287 -0.041 0.000 0.936 252 K CB -0.103 32.377 32.500 -0.032 0.000 0.722 252 K HN 0.422 nan 8.250 nan 0.000 0.446 253 S N 0.211 115.894 115.700 -0.027 0.000 2.362 253 S HA -0.015 4.345 4.470 -0.184 0.000 0.221 253 S C 1.819 176.402 174.600 -0.029 0.000 1.032 253 S CA 0.606 58.792 58.200 -0.023 0.000 0.973 253 S CB 0.022 63.215 63.200 -0.012 0.000 0.849 253 S HN 0.190 nan 8.310 nan 0.000 0.465 254 R N 1.489 121.971 120.500 -0.031 0.000 2.096 254 R HA 0.073 4.302 4.340 -0.184 0.000 0.235 254 R C 2.234 178.491 176.300 -0.072 0.000 1.127 254 R CA 1.400 57.477 56.100 -0.039 0.000 0.968 254 R CB -0.976 29.306 30.300 -0.029 0.000 0.861 254 R HN 0.412 nan 8.270 nan 0.000 0.440 255 A N 0.135 122.899 122.820 -0.094 0.000 1.968 255 A HA 0.016 4.226 4.320 -0.184 0.000 0.217 255 A C 2.237 179.773 177.584 -0.079 0.000 1.169 255 A CA 1.466 53.435 52.037 -0.113 0.000 0.638 255 A CB -0.383 18.538 19.000 -0.132 0.000 0.812 255 A HN 0.345 nan 8.150 nan 0.000 0.446 256 A N -0.109 122.675 122.820 -0.060 0.000 2.014 256 A HA -0.081 4.128 4.320 -0.184 0.000 0.218 256 A C 1.668 179.233 177.584 -0.033 0.000 1.163 256 A CA 1.614 53.625 52.037 -0.044 0.000 0.652 256 A CB -0.374 18.604 19.000 -0.036 0.000 0.808 256 A HN 0.433 nan 8.150 nan 0.000 0.449 257 D N 0.318 120.699 120.400 -0.032 0.000 2.084 257 D HA -0.101 4.428 4.640 -0.184 0.000 0.196 257 D C 1.917 178.203 176.300 -0.023 0.000 0.985 257 D CA 1.102 55.089 54.000 -0.022 0.000 0.826 257 D CB -0.390 40.399 40.800 -0.018 0.000 0.978 257 D HN 0.423 nan 8.370 nan 0.000 0.456 258 L N 0.374 121.573 121.223 -0.039 0.000 2.083 258 L HA -0.143 4.086 4.340 -0.184 0.000 0.209 258 L C 2.560 179.406 176.870 -0.041 0.000 1.083 258 L CA 0.477 55.291 54.840 -0.044 0.000 0.752 258 L CB -0.323 41.693 42.059 -0.071 0.000 0.899 258 L HN -0.070 nan 8.230 nan 0.000 0.433 259 V N 0.092 119.980 119.914 -0.043 0.000 2.287 259 V HA -0.353 3.657 4.120 -0.184 0.000 0.248 259 V C 2.781 178.875 176.094 0.000 0.000 1.053 259 V CA 1.948 64.230 62.300 -0.030 0.000 1.027 259 V CB -0.911 30.890 31.823 -0.035 0.000 0.646 259 V HN 0.511 nan 8.190 nan 0.000 0.447 260 A N -0.373 122.446 122.820 -0.000 0.000 1.883 260 A HA -0.255 3.954 4.320 -0.184 0.000 0.217 260 A C 2.160 179.761 177.584 0.028 0.000 1.186 260 A CA 1.931 53.977 52.037 0.014 0.000 0.624 260 A CB -0.545 18.459 19.000 0.006 0.000 0.822 260 A HN 0.587 nan 8.150 nan 0.000 0.444 261 E N -0.097 120.115 120.200 0.020 0.000 2.070 261 E HA -0.249 3.990 4.350 -0.184 0.000 0.197 261 E C 2.339 178.975 176.600 0.061 0.000 1.004 261 E CA 1.432 57.850 56.400 0.031 0.000 0.805 261 E CB -0.643 29.066 29.700 0.015 0.000 0.744 261 E HN 0.623 nan 8.360 nan 0.000 0.451 262 A N 1.423 124.276 122.820 0.054 0.000 1.902 262 A HA -0.215 3.994 4.320 -0.184 0.000 0.217 262 A C 2.029 179.780 177.584 0.278 0.000 1.181 262 A CA 1.596 53.705 52.037 0.120 0.000 0.623 262 A CB -0.447 18.517 19.000 -0.061 0.000 0.818 262 A HN 0.229 nan 8.150 nan 0.000 0.443 263 E N -0.272 120.032 120.200 0.173 0.000 2.150 263 E HA -0.041 4.198 4.350 -0.184 0.000 0.193 263 E C 2.238 178.903 176.600 0.109 0.000 0.985 263 E CA 0.819 57.306 56.400 0.145 0.000 0.814 263 E CB -0.248 29.503 29.700 0.084 0.000 0.752 263 E HN 0.625 nan 8.360 nan 0.000 0.466 264 A N 1.456 124.330 122.820 0.090 0.000 1.930 264 A HA -0.026 4.183 4.320 -0.184 0.000 0.217 264 A C 2.389 180.022 177.584 0.081 0.000 1.175 264 A CA 1.355 53.433 52.037 0.068 0.000 0.627 264 A CB -0.530 18.500 19.000 0.050 0.000 0.815 264 A HN 0.276 nan 8.150 nan 0.000 0.443 265 A N -0.462 122.428 122.820 0.116 0.000 2.024 265 A HA 0.020 4.229 4.320 -0.184 0.000 0.220 265 A C 1.772 179.442 177.584 0.143 0.000 1.164 265 A CA 1.255 53.371 52.037 0.131 0.000 0.643 265 A CB -0.461 18.646 19.000 0.178 0.000 0.806 265 A HN 0.462 nan 8.150 nan 0.000 0.451 266 L N -0.937 120.375 121.223 0.149 0.000 2.653 266 L HA 0.140 4.370 4.340 -0.184 0.000 0.231 266 L C 2.424 179.383 176.870 0.149 0.000 1.153 266 L CA 0.289 55.240 54.840 0.185 0.000 0.933 266 L CB -0.240 41.846 42.059 0.046 0.000 1.175 266 L HN 0.411 nan 8.230 nan 0.000 0.473 267 A N 1.078 123.941 122.820 0.072 0.000 1.933 267 A HA -0.091 4.118 4.320 -0.184 0.000 0.218 267 A C 0.006 177.580 177.584 -0.017 0.000 1.175 267 A CA 1.218 53.273 52.037 0.030 0.000 0.628 267 A CB -1.375 17.635 19.000 0.017 0.000 0.814 267 A HN 0.288 nan 8.150 nan 0.000 0.444 268 P HA -0.167 nan 4.420 nan 0.000 0.218 268 P C 0.480 177.625 177.300 -0.259 0.000 1.146 268 P CA 1.076 64.044 63.100 -0.219 0.000 0.813 268 P CB -0.193 31.284 31.700 -0.372 0.000 0.778 269 Y N -1.353 118.908 120.300 -0.066 0.000 2.529 269 Y HA 0.216 4.704 4.550 -0.104 0.000 0.290 269 Y C 1.961 177.815 175.900 -0.078 0.000 1.177 269 Y CA 0.696 58.739 58.100 -0.095 0.000 1.305 269 Y CB -0.759 37.616 38.460 -0.142 0.000 1.047 269 Y HN -0.017 nan 8.280 nan 0.000 0.522 270 G N 1.453 110.287 108.800 0.057 0.000 2.569 270 G HA2 -0.394 3.455 3.960 -0.184 0.000 0.259 270 G HA3 -0.394 3.455 3.960 -0.184 0.000 0.259 270 G C 0.843 175.761 174.900 0.030 0.000 1.263 270 G CA 0.298 45.415 45.100 0.028 0.000 0.928 270 G HN 0.540 nan 8.290 nan 0.000 0.572 271 E N 0.689 120.896 120.200 0.013 0.000 2.494 271 E HA 0.461 4.701 4.350 -0.184 0.000 0.193 271 E C 2.146 178.742 176.600 -0.007 0.000 1.074 271 E CA 1.183 57.586 56.400 0.004 0.000 0.867 271 E CB -0.061 29.641 29.700 0.003 0.000 0.924 271 E HN 1.104 nan 8.360 nan 0.000 0.502 272 A N 1.303 124.118 122.820 -0.008 0.000 2.119 272 A HA 0.164 4.373 4.320 -0.184 0.000 0.217 272 A C 2.300 179.830 177.584 -0.089 0.000 1.153 272 A CA 0.931 52.943 52.037 -0.043 0.000 0.692 272 A CB -0.296 18.680 19.000 -0.040 0.000 0.799 272 A HN 0.412 nan 8.150 nan 0.000 0.458 273 A N -0.204 122.579 122.820 -0.062 0.000 2.235 273 A HA 0.165 4.374 4.320 -0.184 0.000 0.208 273 A C 2.116 179.653 177.584 -0.079 0.000 1.172 273 A CA 1.227 53.194 52.037 -0.116 0.000 0.786 273 A CB -0.700 18.273 19.000 -0.045 0.000 0.804 273 A HN 0.619 nan 8.150 nan 0.000 0.479 274 S N -0.017 115.660 115.700 -0.039 0.000 2.359 274 S HA -0.172 4.188 4.470 -0.184 0.000 0.224 274 S C 1.952 176.568 174.600 0.026 0.000 1.035 274 S CA 2.478 60.675 58.200 -0.004 0.000 1.018 274 S CB -0.574 62.630 63.200 0.006 0.000 0.876 274 S HN 0.552 nan 8.310 nan 0.000 0.448 275 T N 2.442 117.023 114.554 0.045 0.000 2.812 275 T HA 0.141 4.381 4.350 -0.184 0.000 0.264 275 T C 1.779 176.612 174.700 0.222 0.000 1.042 275 T CA 1.298 63.501 62.100 0.173 0.000 1.140 275 T CB -0.358 68.603 68.868 0.154 0.000 0.870 275 T HN 0.317 nan 8.240 nan 0.000 0.445 276 L N 0.203 121.467 121.223 0.069 0.000 2.217 276 L HA 0.023 4.253 4.340 -0.184 0.000 0.211 276 L C 2.834 179.777 176.870 0.122 0.000 1.107 276 L CA 1.052 55.933 54.840 0.067 0.000 0.783 276 L CB -0.330 41.549 42.059 -0.299 0.000 0.919 276 L HN 0.145 nan 8.230 nan 0.000 0.442 277 R N -0.179 120.346 120.500 0.042 0.000 2.073 277 R HA -0.072 4.158 4.340 -0.184 0.000 0.229 277 R C 2.474 178.771 176.300 -0.004 0.000 1.120 277 R CA 1.222 57.361 56.100 0.066 0.000 0.967 277 R CB -0.451 29.866 30.300 0.028 0.000 0.862 277 R HN 0.298 nan 8.270 nan 0.000 0.436 278 A N 0.511 123.288 122.820 -0.073 0.000 1.940 278 A HA -0.243 3.967 4.320 -0.184 0.000 0.219 278 A C 2.354 179.551 177.584 -0.644 0.000 1.176 278 A CA 1.656 53.515 52.037 -0.296 0.000 0.631 278 A CB -1.046 17.806 19.000 -0.247 0.000 0.814 278 A HN 0.575 nan 8.150 nan 0.000 0.446 279 C N -0.804 118.265 119.300 -0.386 0.000 2.446 279 C HA 0.126 4.475 4.460 -0.184 0.000 0.277 279 C C 3.148 178.122 174.990 -0.027 0.000 1.275 279 C CA 1.152 60.036 59.018 -0.223 0.000 1.727 279 C CB -1.334 26.612 27.740 0.344 0.000 2.010 279 C HN 0.684 nan 8.230 nan 0.000 0.486 280 A N 0.639 123.494 122.820 0.059 0.000 1.902 280 A HA -0.151 4.058 4.320 -0.184 0.000 0.217 280 A C 2.325 179.895 177.584 -0.024 0.000 1.181 280 A CA 1.547 53.606 52.037 0.037 0.000 0.623 280 A CB -0.614 18.448 19.000 0.103 0.000 0.818 280 A HN 0.755 nan 8.150 nan 0.000 0.443 281 R N -2.239 118.227 120.500 -0.057 0.000 2.115 281 R HA -0.115 4.115 4.340 -0.184 0.000 0.230 281 R C 2.132 178.391 176.300 -0.069 0.000 1.111 281 R CA 1.451 57.511 56.100 -0.068 0.000 0.976 281 R CB -0.523 29.731 30.300 -0.076 0.000 0.870 281 R HN 0.742 nan 8.270 nan 0.000 0.445 282 Y N 1.775 121.929 120.300 -0.242 0.000 2.224 282 Y HA -0.228 4.207 4.550 -0.190 0.000 0.289 282 Y C 2.170 178.038 175.900 -0.053 0.000 1.146 282 Y CA 1.451 59.442 58.100 -0.181 0.000 1.182 282 Y CB -0.000 38.285 38.460 -0.292 0.000 0.983 282 Y HN -0.070 nan 8.280 nan 0.000 0.524 283 V N 0.196 120.011 119.914 -0.165 0.000 3.078 283 V HA -0.167 3.842 4.120 -0.184 0.000 0.265 283 V C 1.493 177.483 176.094 -0.173 0.000 1.122 283 V CA 1.782 63.985 62.300 -0.161 0.000 1.141 283 V CB -1.139 30.722 31.823 0.063 0.000 0.735 283 V HN 0.585 nan 8.190 nan 0.000 0.498 284 I N -3.478 116.995 120.570 -0.161 0.000 4.082 284 I HA 0.424 4.484 4.170 -0.184 0.000 0.337 284 I C 1.881 177.916 176.117 -0.137 0.000 1.352 284 I CA 0.364 61.582 61.300 -0.137 0.000 1.097 284 I CB -0.015 37.926 38.000 -0.098 0.000 1.048 284 I HN 0.169 nan 8.210 nan 0.000 0.393 285 E N 2.074 122.173 120.200 -0.168 0.000 2.409 285 E HA -0.079 4.160 4.350 -0.184 0.000 0.198 285 E C 2.087 178.619 176.600 -0.113 0.000 1.024 285 E CA 0.871 57.206 56.400 -0.107 0.000 0.861 285 E CB 0.157 29.835 29.700 -0.036 0.000 0.788 285 E HN 0.546 nan 8.360 nan 0.000 0.521 286 R N 0.121 120.508 120.500 -0.187 0.000 2.173 286 R HA 0.091 4.321 4.340 -0.184 0.000 0.208 286 R C 0.483 176.727 176.300 -0.094 0.000 1.035 286 R CA 0.152 56.169 56.100 -0.138 0.000 1.004 286 R CB -0.434 29.753 30.300 -0.189 0.000 0.917 286 R HN 0.059 nan 8.270 nan 0.000 0.462 287 D N 0.000 120.339 120.400 -0.102 0.000 6.856 287 D HA 0.000 4.529 4.640 -0.184 0.000 0.175 287 D CA 0.000 53.953 54.000 -0.078 0.000 0.868 287 D CB 0.000 40.753 40.800 -0.079 0.000 0.688 287 D HN 0.000 nan 8.370 nan 0.000 0.683